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

• ChemBase编号: 397283
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)N[C@H]([C@@H](c2ccccc2)O)C)CC1
• Canonical SMILES: C[C@@H]([C@@H](c1ccccc1)O)NC(=O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C21H30N2O3/c1-15(19(24)16-7-3-2-4-8-16)22-20(25)17-11-13-23(14-12-17)21(26)18-9-5-6-10-18/h2-4,7-8,15,17-19,24H,5-6,9-14H2,1H3,(H,22,25)/t15-,19-/m0/s1
• InChIKey: YXLMROYDLGBOBT-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.864324
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0865538
• LogD (pH = 7.4): 2.0865545
• Log P: 2.0865548
• 摩尔折射率: 100.9552 cm^3
• 极化性: 39.526493 Å^3
• 极化表面积: 69.64 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: 2.04
• LOG S: -3.56
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5