(3S,5R)-1-(1H-imidazol-2-ylmethyl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 818851
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: [C@@H]1(C(=O)Nc2cnc(cc2)C)C[C@H](C(=O)O)CN(C1)Cc1ncc[nH]1
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)Cc1ncc[nH]1)Nc1ccc(nc1)C
• InChI: InChI=1S/C17H21N5O3/c1-11-2-3-14(7-20-11)21-16(23)12-6-13(17(24)25)9-22(8-12)10-15-18-4-5-19-15/h2-5,7,12-13H,6,8-10H2,1H3,(H,18,19)(H,21,23)(H,24,25)/t12-,13+/m1/s1
• InChIKey: ZAXGXCLXUILTFK-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8988676
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5340374
• LogD (pH = 7.4): -2.7318673
• Log P: -2.4894724
• 摩尔折射率: 91.9082 cm^3
• 极化性: 34.890026 Å^3
• 极化表面积: 111.21 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: 6
• 质子供体: 3
• Log P: -0.02
• LOG S: -3.0
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 5