4-methoxy-N-{[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 393790
• 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)c2nc(ccc2)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C20H25N3O4S/c1-15-5-3-7-19(22-15)20(24)23-12-4-6-16(14-23)13-21-28(25,26)18-10-8-17(27-2)9-11-18/h3,5,7-11,16,21H,4,6,12-14H2,1-2H3
• InChIKey: TUUKWUZSQMBIGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-{[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]methyl}benzenesulfonamide
• 别名: 4-methoxy-N-({1-[(6-methyl-2-pyridinyl)carbonyl]-3-piperidinyl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5547698
• LogD (pH = 7.4): 1.55452
• Log P: 1.5548618
• 摩尔折射率: 106.7504 cm^3
• 极化性: 41.770035 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: -3.69
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4