(3S,4R)-1-[1-(2-chlorobenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 588390
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: C(=O)(c1c(Cl)cccc1)N1CCC(C(=O)N2C[C@@H]([C@@](CC2)(O)C)O)CC1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)C1CCN(CC1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C19H25ClN2O4/c1-19(26)8-11-22(12-16(19)23)17(24)13-6-9-21(10-7-13)18(25)14-4-2-3-5-15(14)20/h2-5,13,16,23,26H,6-12H2,1H3/t16-,19+/m0/s1
• InChIKey: BHWWHKZTAZWJCN-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-(2-chlorobenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-[1-(2-chlorobenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-{[1-(2-chlorobenzoyl)piperidin-4-yl]carbonyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4971439
• LogD (pH = 7.4): 0.49714428
• Log P: 0.49714467
• 摩尔折射率: 99.1917 cm^3
• 极化性: 38.206215 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.7
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2