(3S,4S)-1-{1-[(3,4-dimethylphenyl)amino]cyclohexanecarbonyl}piperidine-3,4-diol

• ChemBase编号: 835135
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)C2(Nc3cc(c(cc3)C)C)CCCCC2)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)C1(CCCCC1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H30N2O3/c1-14-6-7-16(12-15(14)2)21-20(9-4-3-5-10-20)19(25)22-11-8-17(23)18(24)13-22/h6-7,12,17-18,21,23-24H,3-5,8-11,13H2,1-2H3/t17-,18-/m0/s1
• InChIKey: BQNSNVLSMIHAFL-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{1-[(3,4-dimethylphenyl)amino]cyclohexanecarbonyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{1-[(3,4-dimethylphenyl)amino]cyclohexanecarbonyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-({1-[(3,4-dimethylphenyl)amino]cyclohexyl}carbonyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.646314
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2451973
• LogD (pH = 7.4): 2.246426
• Log P: 2.246442
• 摩尔折射率: 99.9098 cm^3
• 极化性: 38.087944 Å^3
• 极化表面积: 72.8 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: 3
• 质子供体: 3
• Log P: 2.23
• LOG S: -3.63
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3