(3S,5S)-1-(2-methylpropyl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 509643
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: [C@H]1(C(=O)Nc2cnc(cc2)C)C[C@H](C(=O)O)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(nc1)C)C
• InChI: InChI=1S/C17H25N3O3/c1-11(2)8-20-9-13(6-14(10-20)17(22)23)16(21)19-15-5-4-12(3)18-7-15/h4-5,7,11,13-14H,6,8-10H2,1-3H3,(H,19,21)(H,22,23)/t13-,14-/m0/s1
• InChIKey: YMAKFOVQNBZNMX-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -1.4148026
• LogD (pH = 7.4): -1.3423568
• Log P: -1.3434056
• 摩尔折射率: 88.758 cm^3
• 极化性: 33.973743 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.253949
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: 1.5
• LOG S: -2.81
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2