(4-phenylpiperidin-4-yl) 4-chlorobenzoate

C18H18ClNO2 — CID 167315151

IUPAC(4-phenylpiperidin-4-yl) 4-chlorobenzoate
SMILESO=C(OC1(c2ccccc2)CCNCC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO2/c19-16-8-6-14(7-9-16)17(21)22-18(10-12-20-13-11-18)15-4-2-1-3-5-15/h1-9,20H,10-13H2
InChIKeyAETIFZAGHLSJQX-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.78
Rot. Bonds3

About (4-phenylpiperidin-4-yl) 4-chlorobenzoate

(4-phenylpiperidin-4-yl) 4-chlorobenzoate (PubChem CID 167315151) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 4-chlorobenzoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 4-chlorobenzoate
PubChem CID167315151
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name(4-phenylpiperidin-4-yl) 4-chlorobenzoate
SMILESO=C(OC1(c2ccccc2)CCNCC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO2/c19-16-8-6-14(7-9-16)17(21)22-18(10-12-20-13-11-18)15-4-2-1-3-5-15/h1-9,20H,10-13H2
InChIKeyAETIFZAGHLSJQX-UHFFFAOYSA-N
XLogP3.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 4-chlorobenzoate?
The IUPAC name of (4-phenylpiperidin-4-yl) 4-chlorobenzoate (CID 167315151) is (4-phenylpiperidin-4-yl) 4-chlorobenzoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 4-chlorobenzoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 4-chlorobenzoate is O=C(OC1(c2ccccc2)CCNCC1)c1ccc(Cl)cc1.
What is the InChIKey of (4-phenylpiperidin-4-yl) 4-chlorobenzoate?
The InChIKey is AETIFZAGHLSJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2/c19-16-8-6-14(7-9-16)17(21)22-18(10-12-20-13-11-18)15-4-2-1-3-5-15/h1-9,20H,10-13H2.
What are the key properties of (4-phenylpiperidin-4-yl) 4-chlorobenzoate?
(4-phenylpiperidin-4-yl) 4-chlorobenzoate has a molecular weight of 315.80 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) 4-chlorobenzoate is sourced from PubChem (CID 167315151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).