1-cyclopentanecarbonyl-N-[(1R)-2-hydroxy-1-phenylethyl]piperidine-4-carboxamide

• ChemBase编号: 394827
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)N[C@H](c2ccccc2)CO)CC1
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C20H28N2O3/c23-14-18(15-6-2-1-3-7-15)21-19(24)16-10-12-22(13-11-16)20(25)17-8-4-5-9-17/h1-3,6-7,16-18,23H,4-5,8-14H2,(H,21,24)/t18-/m0/s1
• InChIKey: PQHYFISWYKMQRZ-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5703125
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6699787
• LogD (pH = 7.4): 1.6699793
• Log P: 1.6699796
• 摩尔折射率: 96.5364 cm^3
• 极化性: 37.6881 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: 1.64
• LOG S: -3.11
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5