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

• ChemBase编号: 745398
• 分子式: C20H25N3O4S
• 平均质量: 403.4952
• 单一同位素质量: 403.1565773
• SMILES: S(=O)(=O)(NCC1CN(C(=O)c2c(nccc2)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)c1cccnc1C
• InChI: InChI=1S/C20H25N3O4S/c1-15-19(6-3-11-21-15)20(24)23-12-4-5-16(14-23)13-22-28(25,26)18-9-7-17(27-2)8-10-18/h3,6-11,16,22H,4-5,12-14H2,1-2H3
• InChIKey: ZXANOXWPNDTGFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.45261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1244168
• LogD (pH = 7.4): 1.1680777
• Log P: 1.1690115
• 摩尔折射率: 107.1224 cm^3
• 极化性: 41.765736 Å^3
• 极化表面积: 88.6 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: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.06
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4