1-{2-[3-(3-chlorobenzoyl)piperidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase ID: 484807
• Molecular Formular: C21H20ClNO3
• Molecular Mass: 369.8414
• Monoisotopic Mass: 369.11317119
• SMILES: C(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)c1c(C(=O)C)cccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C21H20ClNO3/c1-14(24)18-9-2-3-10-19(18)21(26)23-11-5-7-16(13-23)20(25)15-6-4-8-17(22)12-15/h2-4,6,8-10,12,16H,5,7,11,13H2,1H3
• InChIKey: SCFZGFINVZXDEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(3-chlorobenzoyl)piperidine-1-carbonyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{2-[3-(3-chlorobenzoyl)piperidine-1-carbonyl]phenyl}ethanone
• Synonyms: 1-(2-{[3-(3-chlorobenzoyl)-1-piperidinyl]carbonyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.410259
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4161875
• LogD (pH = 7.4): 3.4161875
• Log P: 3.4161875
• Molar Refractivity: 102.1824 cm^3
• Polarizability: 38.73653 Å^3
• Polar Surface Area: 54.45 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: 3.46
• LOG S: -4.25
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4