N-(1-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 851270
• 分子式: C20H31N3O4S
• 平均质量: 409.54284
• 单一同位素质量: 409.20352749
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CCC(NS(=O)(=O)C)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC(CC1)NS(=O)(=O)C)CCc1ccccc1
• InChI: InChI=1S/C20H31N3O4S/c1-28(26,27)21-18-9-13-22(14-10-18)16-20(25)11-5-12-23(19(20)24)15-8-17-6-3-2-4-7-17/h2-4,6-7,18,21,25H,5,8-16H2,1H3
• InChIKey: RAWBYSMXXBIQIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-(1-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}piperidin-4-yl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.480793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8527439
• LogD (pH = 7.4): -1.0804136
• Log P: -0.1496305
• 摩尔折射率: 109.0258 cm^3
• 极化性: 43.340424 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -3.15
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6