1-(3-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase ID: 691452
• Molecular Formular: C21H22ClNO2
• Molecular Mass: 355.85788
• Monoisotopic Mass: 355.13390663
• SMILES: C(=O)(C1CN(Cc2cc(C(=O)C)ccc2)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H22ClNO2/c1-15(24)17-6-2-5-16(11-17)13-23-10-4-8-19(14-23)21(25)18-7-3-9-20(22)12-18/h2-3,5-7,9,11-12,19H,4,8,10,13-14H2,1H3
• InChIKey: KDFXHEYHXDZHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}phenyl)ethanone
• Synonyms: 1-(3-{[3-(3-chlorobenzoyl)-1-piperidinyl]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.878724
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4027388
• LogD (pH = 7.4): 3.864655
• Log P: 4.059592
• Molar Refractivity: 101.8533 cm^3
• Polarizability: 39.256905 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.36
• LOG S: -3.64
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5