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

• ChemBase编号: 817204
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: [C@H]1(C(=O)Nc2cnc(cc2)C)C[C@H](C(=O)O)CN(C1)CC1CC1
• Canonical SMILES: O=C([C@@H]1CN(CC2CC2)C[C@H](C1)C(=O)O)Nc1ccc(nc1)C
• InChI: InChI=1S/C17H23N3O3/c1-11-2-5-15(7-18-11)19-16(21)13-6-14(17(22)23)10-20(9-13)8-12-3-4-12/h2,5,7,12-14H,3-4,6,8-10H2,1H3,(H,19,21)(H,22,23)/t13-,14-/m0/s1
• InChIKey: FGRYXAFGJRIBMY-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1526682
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8780733
• LogD (pH = 7.4): -1.8063916
• Log P: -1.8072208
• 摩尔折射率: 86.9558 cm^3
• 极化性: 33.253162 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.36
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5