3-(4-methylpiperazine-1-carbonyl)-N-[(1r,4r)-4-hydroxycyclohexyl]benzene-1-sulfonamide

• ChemBase编号: 842022
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N[C@@H]1CC[C@H](CC1)O)c1cc(C(=O)N2CCN(CC2)C)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C18H27N3O4S/c1-20-9-11-21(12-10-20)18(23)14-3-2-4-17(13-14)26(24,25)19-15-5-7-16(22)8-6-15/h2-4,13,15-16,19,22H,5-12H2,1H3/t15-,16-
• InChIKey: KTMQWHPFYLIMKR-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylpiperazine-1-carbonyl)-N-[(1r,4r)-4-hydroxycyclohexyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(4-methylpiperazine-1-carbonyl)-N-[(1r,4r)-4-hydroxycyclohexyl]benzenesulfonamide
• 别名: N-(trans-4-hydroxycyclohexyl)-3-[(4-methylpiperazin-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.871506
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8890951
• LogD (pH = 7.4): 0.2757435
• Log P: 0.36061665
• 摩尔折射率: 100.7182 cm^3
• 极化性: 39.419968 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.17
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3