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

• ChemBase编号: 588890
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(NCC1CN(Cc2ccncc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C19H25N3O3S/c1-25-18-4-6-19(7-5-18)26(23,24)21-13-17-3-2-12-22(15-17)14-16-8-10-20-11-9-16/h4-11,17,21H,2-3,12-15H2,1H3
• InChIKey: GFCGDMPKHKWFPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.453392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51025796
• LogD (pH = 7.4): 1.1993248
• Log P: 1.6810457
• 摩尔折射率: 102.2018 cm^3
• 极化性: 40.499756 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: -2.46
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5