4-methoxy-N-({1-[(2-methylphenyl)methyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 647952
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(C)cccc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C21H28N2O3S/c1-17-6-3-4-8-19(17)16-23-13-5-7-18(15-23)14-22-27(24,25)21-11-9-20(26-2)10-12-21/h3-4,6,8-12,18,22H,5,7,13-16H2,1-2H3
• InChIKey: RSFQORPWIGOKSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({1-[(2-methylphenyl)methyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-({1-[(2-methylphenyl)methyl]piperidin-3-yl}methyl)benzenesulfonamide
• 别名: 4-methoxy-N-{[1-(2-methylbenzyl)-3-piperidinyl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.457084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55612206
• LogD (pH = 7.4): 2.3108656
• Log P: 3.2874339
• 摩尔折射率: 109.3999 cm^3
• 极化性: 43.159924 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 4.11
• LOG S: -3.45
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5