(3S,5S)-1-(3-methyl-1H-pyrazole-5-carbonyl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 440258
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(C(=O)N2C[C@@H](C(=O)Nc3cnc(cc3)C)C[C@@H](C2)C(=O)O)[nH]nc(c1)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@H]1C[C@@H](CN(C1)C(=O)c1[nH]nc(c1)C)C(=O)O
• InChI: InChI=1S/C18H21N5O4/c1-10-3-4-14(7-19-10)20-16(24)12-6-13(18(26)27)9-23(8-12)17(25)15-5-11(2)21-22-15/h3-5,7,12-13H,6,8-9H2,1-2H3,(H,20,24)(H,21,22)(H,26,27)/t12-,13-/m0/s1
• InChIKey: QPPZBNAJFDNBMH-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-(3-methyl-1H-pyrazole-5-carbonyl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-(5-methyl-2H-pyrazole-3-carbonyl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-5-{[(6-methyl-3-pyridinyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6361754
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2260203
• LogD (pH = 7.4): -3.679653
• Log P: -1.7215229
• 摩尔折射率: 98.1119 cm^3
• 极化性: 36.189495 Å^3
• 极化表面积: 128.28 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: 6
• 质子供体: 3
• Log P: -0.84
• LOG S: -2.5
• 极化表面积: 128.28 Å^2
• 可自由旋转的化学键: 4