(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[1-(2-phenylethyl)triazol-4-yl]piperidine

C26H28N4O — CID 67987390

IUPAC(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[1-(2-phenylethyl)triazol-4-yl]piperidine
SMILESc1ccc(CCn2cc([C@@H]3CCNC[C@H]3OCc3ccc4ccccc4c3)nn2)cc1
InChIInChI=1S/C26H28N4O/c1-2-6-20(7-3-1)13-15-30-18-25(28-29-30)24-12-14-27-17-26(24)31-19-21-10-11-22-8-4-5-9-23(22)16-21/h1-11,16,18,24,26-27H,12-15,17,19H2/t24-,26+/m0/s1
InChIKeySMDWQNYAYURWHT-AZGAKELHSA-N
MW412.54 g/mol
LogP4.34
Rot. Bonds7

About (3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[1-(2-phenylethyl)triazol-4-yl]piperidine

(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[1-(2-phenylethyl)triazol-4-yl]piperidine (PubChem CID 67987390) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is (3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[1-(2-phenylethyl)triazol-4-yl]piperidine.

Molecular Properties

Compound Name(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[1-(2-phenylethyl)triazol-4-yl]piperidine
PubChem CID67987390
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[1-(2-phenylethyl)triazol-4-yl]piperidine
SMILESc1ccc(CCn2cc([C@@H]3CCNC[C@H]3OCc3ccc4ccccc4c3)nn2)cc1
InChIInChI=1S/C26H28N4O/c1-2-6-20(7-3-1)13-15-30-18-25(28-29-30)24-12-14-27-17-26(24)31-19-21-10-11-22-8-4-5-9-23(22)16-21/h1-11,16,18,24,26-27H,12-15,17,19H2/t24-,26+/m0/s1
InChIKeySMDWQNYAYURWHT-AZGAKELHSA-N
XLogP4.34
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[1-(2-phenylethyl)triazol-4-yl]piperidine?
The IUPAC name of (3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[1-(2-phenylethyl)triazol-4-yl]piperidine (CID 67987390) is (3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[1-(2-phenylethyl)triazol-4-yl]piperidine.
What is the SMILES notation for (3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[1-(2-phenylethyl)triazol-4-yl]piperidine?
The canonical SMILES for (3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[1-(2-phenylethyl)triazol-4-yl]piperidine is c1ccc(CCn2cc([C@@H]3CCNC[C@H]3OCc3ccc4ccccc4c3)nn2)cc1.
What is the InChIKey of (3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[1-(2-phenylethyl)triazol-4-yl]piperidine?
The InChIKey is SMDWQNYAYURWHT-AZGAKELHSA-N. The full InChI is InChI=1S/C26H28N4O/c1-2-6-20(7-3-1)13-15-30-18-25(28-29-30)24-12-14-27-17-26(24)31-19-21-10-11-22-8-4-5-9-23(22)16-21/h1-11,16,18,24,26-27H,12-15,17,19H2/t24-,26+/m0/s1.
What are the key properties of (3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[1-(2-phenylethyl)triazol-4-yl]piperidine?
(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[1-(2-phenylethyl)triazol-4-yl]piperidine has a molecular weight of 412.54 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[1-(2-phenylethyl)triazol-4-yl]piperidine is sourced from PubChem (CID 67987390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).