4-{[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 449463
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: S(=O)(=O)(c1ccc(CN2CCC(N3CC(O)CCC3)CC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C18H29N3O3S/c1-19-25(23,24)18-6-4-15(5-7-18)13-20-11-8-16(9-12-20)21-10-2-3-17(22)14-21/h4-7,16-17,19,22H,2-3,8-14H2,1H3
• InChIKey: LIXKEKINUXVPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}-N-methylbenzenesulfonamide
• 别名: 4-[(3-hydroxy-1,4'-bipiperidin-1'-yl)methyl]-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.337338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5556586
• LogD (pH = 7.4): -1.8615079
• Log P: 0.14011486
• 摩尔折射率: 100.6099 cm^3
• 极化性: 39.913467 Å^3
• 极化表面积: 72.88 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: 5
• 质子供体: 2
• Log P: 0.66
• LOG S: -1.44
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4