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

• ChemBase编号: 579247
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(C[C@H](C(=O)NC2CC2)C[C@@H](C1)C(=O)O)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@@H](C1)C(=O)NC1CC1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H24N4O4/c22-15(3-1-2-11-7-18-19-8-11)21-9-12(6-13(10-21)17(24)25)16(23)20-14-4-5-14/h7-8,12-14H,1-6,9-10H2,(H,18,19)(H,20,23)(H,24,25)/t12-,13+/m1/s1
• InChIKey: QKYKWKXDLOARPM-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1683707
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4196836
• LogD (pH = 7.4): -3.123844
• Log P: -0.06530699
• 摩尔折射率: 90.1145 cm^3
• 极化性: 34.492577 Å^3
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.58
• LOG S: -2.56
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 7