(2S)-2-[(1-cyclopentanecarbonylpiperidin-4-yl)formamido]-3-phenylpropanoic acid

• ChemBase编号: 324582
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H28N2O4/c24-19(22-18(21(26)27)14-15-6-2-1-3-7-15)16-10-12-23(13-11-16)20(25)17-8-4-5-9-17/h1-3,6-7,16-18H,4-5,8-14H2,(H,22,24)(H,26,27)/t18-/m0/s1
• InChIKey: GIRHLMCJIZQKQL-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(1-cyclopentanecarbonylpiperidin-4-yl)formamido]-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-[(1-cyclopentanecarbonylpiperidin-4-yl)formamido]-3-phenylpropanoic acid
• 别名: N-{[1-(cyclopentylcarbonyl)-4-piperidinyl]carbonyl}-L-phenylalanine

理论计算性质

Provided by Chembridge

• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.85

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.8605413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6351321
• LogD (pH = 7.4): -0.9546316
• Log P: 2.2789154
• 摩尔折射率: 101.1588 cm^3
• 极化性: 39.44199 Å^3
• 极化表面积: 86.71 Å^2