1-{4-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 336421
• 分子式: C22H22ClNO3
• 平均质量: 383.86798
• 单一同位素质量: 383.12882125
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H22ClNO3/c1-14-12-19(23)9-10-20(14)21(26)18-4-3-11-24(13-18)22(27)17-7-5-16(6-8-17)15(2)25/h5-10,12,18H,3-4,11,13H2,1-2H3
• InChIKey: TVBDSSQNKIUKHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]phenyl}ethanone
• 别名: 1-(4-{[3-(4-chloro-2-methylbenzoyl)-1-piperidinyl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.765157
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9296088
• LogD (pH = 7.4): 3.929609
• Log P: 3.929609
• 摩尔折射率: 107.2236 cm^3
• 极化性: 40.50009 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.9
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4