1-cyclohexyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 517250
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C(=O)(N[C@H]([C@@H](c1ccccc1)O)C)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: C[C@@H]([C@@H](c1ccccc1)O)NC(=O)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H32N2O2/c1-16(20(24)17-8-4-2-5-9-17)22-21(25)18-12-14-23(15-13-18)19-10-6-3-7-11-19/h2,4-5,8-9,16,18-20,24H,3,6-7,10-15H2,1H3,(H,22,25)/t16-,20-/m0/s1
• InChIKey: YSBRKKWTKXQISC-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.867006
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.47853693
• LogD (pH = 7.4): 0.34780693
• Log P: 2.9899974
• 摩尔折射率: 101.097 cm^3
• 极化性: 39.848827 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.45
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5