1-[3-(4-chlorobenzoyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one

• ChemBase ID: 625455
• Molecular Formular: C21H18ClNO2
• Molecular Mass: 351.82612
• Monoisotopic Mass: 351.1026065
• SMILES: N1(C(=O)C#Cc2ccccc2)CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C21H18ClNO2/c22-19-11-9-17(10-12-19)21(25)18-7-4-14-23(15-18)20(24)13-8-16-5-2-1-3-6-16/h1-3,5-6,9-12,18H,4,7,14-15H2
• InChIKey: JTMIARIHHMITKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-chlorobenzoyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
• IUPAC Traditional name: 1-[3-(4-chlorobenzoyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
• Synonyms: (4-chlorophenyl)[1-(3-phenyl-2-propynoyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.33893
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.379915
• LogD (pH = 7.4): 4.379915
• Log P: 4.379915
• Molar Refractivity: 96.9137 cm^3
• Polarizability: 37.784996 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.31
• LOG S: -5.86
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4