(3S,5R)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 500201
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: [C@@H]1(C(=O)NCc2ncccc2)C[C@H](C(=O)O)CN(C1)Cc1[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)CN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H25N5O3/c1-2-15-8-17(23-22-15)12-24-10-13(7-14(11-24)19(26)27)18(25)21-9-16-5-3-4-6-20-16/h3-6,8,13-14H,2,7,9-12H2,1H3,(H,21,25)(H,22,23)(H,26,27)/t13-,14+/m1/s1
• InChIKey: ZVRSQVKLGFPRGE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-[(5-ethyl-2H-pyrazol-3-yl)methyl]-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-5-{[(2-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.001632
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1570673
• LogD (pH = 7.4): -2.201017
• Log P: -2.1488185
• 摩尔折射率: 100.3502 cm^3
• 极化性: 38.554565 Å^3
• 极化表面积: 111.21 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: 6
• 质子供体: 3
• Log P: -0.15
• LOG S: -1.79
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 7