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

• ChemBase编号: 844472
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(NCC1CN(Cc2ncccc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H25N3O3S/c1-25-18-7-9-19(10-8-18)26(23,24)21-13-16-5-4-12-22(14-16)15-17-6-2-3-11-20-17/h2-3,6-11,16,21H,4-5,12-15H2,1H3
• InChIKey: CWYYUFPBDAPFBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.452721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38961104
• LogD (pH = 7.4): 1.6526427
• Log P: 1.7625176
• 摩尔折射率: 101.6796 cm^3
• 极化性: 40.50084 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 2.17
• LOG S: -2.71
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5