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

• ChemBase编号: 655135
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(NCC1CN(c2ccncc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)c1ccncc1
• InChI: InChI=1S/C18H23N3O3S/c1-24-17-4-6-18(7-5-17)25(22,23)20-13-15-3-2-12-21(14-15)16-8-10-19-11-9-16/h4-11,15,20H,2-3,12-14H2,1H3
• InChIKey: VNKCZPONWXJIMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.460555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8646506
• LogD (pH = 7.4): 1.0071926
• Log P: 1.7138056
• 摩尔折射率: 98.0877 cm^3
• 极化性: 38.278893 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.29
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5