1-[(2S)-1-acetylpyrrolidine-2-carbonyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 652797
• 分子式: C20H25ClN2O4
• 平均质量: 392.8765
• 单一同位素质量: 392.15028497
• SMILES: N1([C@H](C(=O)N2CCC(C(=O)O)(Cc3c(Cl)cccc3)CC2)CCC1)C(=O)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)N1CCC(CC1)(Cc1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C20H25ClN2O4/c1-14(24)23-10-4-7-17(23)18(25)22-11-8-20(9-12-22,19(26)27)13-15-5-2-3-6-16(15)21/h2-3,5-6,17H,4,7-13H2,1H3,(H,26,27)/t17-/m0/s1
• InChIKey: ZIPAZASQYXHASG-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-1-acetylpyrrolidine-2-carbonyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2S)-1-acetylpyrrolidine-2-carbonyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
• 别名: 1-{[(2S)-1-acetylpyrrolidin-2-yl]carbonyl}-4-(2-chlorobenzyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.227632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6721824
• LogD (pH = 7.4): -1.0497137
• Log P: 1.9647527
• 摩尔折射率: 101.6295 cm^3
• 极化性: 39.514713 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.79
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4