4-hydroxy-N-(4-methanesulfonylphenyl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 839347
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N2CCC(CC2)(CN2CCCC2)O)cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)(O)CN1CCCC1)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H27N3O4S/c1-26(24,25)16-6-4-15(5-7-16)19-17(22)21-12-8-18(23,9-13-21)14-20-10-2-3-11-20/h4-7,23H,2-3,8-14H2,1H3,(H,19,22)
• InChIKey: INAYESCHCZWWLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(4-methanesulfonylphenyl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: 4-hydroxy-N-(4-methanesulfonylphenyl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• 别名: 4-hydroxy-N-[4-(methylsulfonyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.5627165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5999465
• LogD (pH = 7.4): -2.4981773
• Log P: -0.16865838
• 摩尔折射率: 102.5687 cm^3
• 极化性: 39.62025 Å^3
• 极化表面积: 89.95 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: 0.57
• LOG S: -2.47
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4