N-({1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 541779
• 分子式: C20H25ClN2O3S
• 平均质量: 408.9421
• 单一同位素质量: 408.12744135
• SMILES: S(=O)(=O)(NCC1CN(Cc2cc(c(cc2)O)Cl)CCC1)Cc1ccccc1
• Canonical SMILES: Oc1ccc(cc1Cl)CN1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C20H25ClN2O3S/c21-19-11-17(8-9-20(19)24)13-23-10-4-7-18(14-23)12-22-27(25,26)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,18,22,24H,4,7,10,12-15H2
• InChIKey: GABIVWRTHQRHRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-{[1-(3-chloro-4-hydroxybenzyl)-3-piperidinyl]methyl}-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.018434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.364798
• LogD (pH = 7.4): 2.7704988
• Log P: 2.7098234
• 摩尔折射率: 109.2686 cm^3
• 极化性: 43.251595 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.13
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6