(3S,5R)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 548400
• 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)Nc2cnc(cc2)C)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)Nc1ccc(nc1)C
• InChI: InChI=1S/C19H25N5O3/c1-3-15-7-17(23-22-15)11-24-9-13(6-14(10-24)19(26)27)18(25)21-16-5-4-12(2)20-8-16/h4-5,7-8,13-14H,3,6,9-11H2,1-2H3,(H,21,25)(H,22,23)(H,26,27)/t13-,14+/m1/s1
• InChIKey: FIIRJIPNIQWPFM-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-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-[(5-ethyl-2H-pyrazol-3-yl)methyl]-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-5-{[(6-methyl-3-pyridinyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0111942
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8711034
• LogD (pH = 7.4): -1.8712128
• Log P: -1.8226771
• 摩尔折射率: 102.4097 cm^3
• 极化性: 38.47209 Å^3
• 极化表面积: 111.21 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: 6
• 质子供体: 3
• Log P: 0.72
• LOG S: -2.52
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 6