1-cyclobutanecarbonyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 353088
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N[C@@H](Cc2ccccc2)CO)CC1
• Canonical SMILES: OC[C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C20H28N2O3/c23-14-18(13-15-5-2-1-3-6-15)21-19(24)16-9-11-22(12-10-16)20(25)17-7-4-8-17/h1-3,5-6,16-18,23H,4,7-14H2,(H,21,24)/t18-/m0/s1
• InChIKey: ZUEIESBIAQGSDS-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-4-carboxamide
• 别名: N-[(1S)-1-benzyl-2-hydroxyethyl]-1-(cyclobutylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.982558
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5140716
• LogD (pH = 7.4): 1.5140722
• Log P: 1.5140722
• 摩尔折射率: 96.6904 cm^3
• 极化性: 37.690853 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.94
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6