(3S,5R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 783677
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(n(ccn1)C)CN1C[C@@H](C(=O)O)C[C@@H](C(=O)NCc2ccncc2)C1
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)Cc1nccn1C)NCc1ccncc1
• InChI: InChI=1S/C18H23N5O3/c1-22-7-6-20-16(22)12-23-10-14(8-15(11-23)18(25)26)17(24)21-9-13-2-4-19-5-3-13/h2-7,14-15H,8-12H2,1H3,(H,21,24)(H,25,26)/t14-,15+/m1/s1
• InChIKey: HRYVZMGDOQWQCQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-[(1-methylimidazol-2-yl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.030789
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.989579
• LogD (pH = 7.4): -3.0300179
• Log P: -2.9223082
• 摩尔折射率: 95.2676 cm^3
• 极化性: 36.7258 Å^3
• 极化表面积: 100.35 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: 2
• Log P: -0.65
• LOG S: -1.26
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6