(3S,5R)-5-(cyclopropylcarbamoyl)-1-(2-phenylbenzoyl)piperidine-3-carboxylic acid

• ChemBase编号: 485777
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: N1(C(=O)c2c(c3ccccc3)cccc2)C[C@H](C(=O)NC2CC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1C[C@H](CN(C1)C(=O)c1ccccc1c1ccccc1)C(=O)NC1CC1
• InChI: InChI=1S/C23H24N2O4/c26-21(24-18-10-11-18)16-12-17(23(28)29)14-25(13-16)22(27)20-9-5-4-8-19(20)15-6-2-1-3-7-15/h1-9,16-18H,10-14H2,(H,24,26)(H,28,29)/t16-,17+/m1/s1
• InChIKey: SSOZHMGLPIDVNZ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-(2-phenylbenzoyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-(2-phenylbenzoyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(2-biphenylylcarbonyl)-5-[(cyclopropylamino)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2867265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1714506
• LogD (pH = 7.4): -0.56418854
• Log P: 2.4084318
• 摩尔折射率: 108.3099 cm^3
• 极化性: 42.781765 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.8
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5