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

• ChemBase编号: 536221
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: S(=O)(=O)(c1ccc(CN2CCC(CC2)c2ccncc2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C18H23N3O2S/c1-19-24(22,23)18-4-2-15(3-5-18)14-21-12-8-17(9-13-21)16-6-10-20-11-7-16/h2-7,10-11,17,19H,8-9,12-14H2,1H3
• InChIKey: VRFNFZQIMPLGCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.178641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80336195
• LogD (pH = 7.4): 1.0779344
• Log P: 1.7978662
• 摩尔折射率: 96.284 cm^3
• 极化性: 37.898254 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -0.35
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4