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

• ChemBase编号: 691452
• 分子式: C21H22ClNO2
• 平均质量: 355.85788
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[3-(3-chlorobenzoyl)-1-piperidinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.878724
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4027388
• LogD (pH = 7.4): 3.864655
• Log P: 4.059592
• 摩尔折射率: 101.8533 cm^3
• 极化性: 39.256905 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.36
• LOG S: -3.64
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5