N-({1-[(4-hydroxyphenyl)methyl]piperidin-3-yl}methyl)-4-methoxybenzene-1-sulfonamide

• ChemBase编号: 476191
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: S(=O)(=O)(NCC1CN(Cc2ccc(cc2)O)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H26N2O4S/c1-26-19-8-10-20(11-9-19)27(24,25)21-13-17-3-2-12-22(15-17)14-16-4-6-18(23)7-5-16/h4-11,17,21,23H,2-3,12-15H2,1H3
• InChIKey: AQFSJUDELQBBEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.456892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2257965
• LogD (pH = 7.4): 1.9716209
• Log P: 2.4268942
• 摩尔折射率: 106.3396 cm^3
• 极化性: 42.00445 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 2
• Log P: 3.0
• LOG S: -3.0
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5