(3S,5S)-5-(cyclopropylcarbamoyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 853454
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1C[C@@H](C(=O)NC2CC2)C[C@H](C(=O)O)C1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H](C1)C(=O)NC1CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c25-19(22-17-6-7-17)14-8-15(20(26)27)11-24(10-14)12-16-9-21-23-18(16)13-4-2-1-3-5-13/h1-5,9,14-15,17H,6-8,10-12H2,(H,21,23)(H,22,25)(H,26,27)/t14-,15-/m0/s1
• InChIKey: KRAAUHUWSGJCIT-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-(cyclopropylcarbamoyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-5-(cyclopropylcarbamoyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-5-[(cyclopropylamino)carbonyl]-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4184322
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9908337
• LogD (pH = 7.4): -0.9925532
• Log P: -0.98892546
• 摩尔折射率: 101.2962 cm^3
• 极化性: 40.12422 Å^3
• 极化表面积: 98.32 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: 5
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.6
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6