1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 497271
• Molecular Formular: C20H21ClN2O2
• Molecular Mass: 356.84594
• Monoisotopic Mass: 356.1291556
• SMILES: N1(C(=O)Cc2cnccc2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C20H21ClN2O2/c1-14-10-17(21)6-7-18(14)20(25)16-5-3-9-23(13-16)19(24)11-15-4-2-8-22-12-15/h2,4,6-8,10,12,16H,3,5,9,11,13H2,1H3
• InChIKey: PEVIYOPKUUBQEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• Synonyms: (4-chloro-2-methylphenyl)[1-(3-pyridinylacetyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.456654
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0534203
• LogD (pH = 7.4): 3.1333075
• Log P: 3.1344545
• Molar Refractivity: 98.7153 cm^3
• Polarizability: 37.92062 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.35
• LOG S: -3.94
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4