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

• ChemBase编号: 663418
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c(nc[nH]1)C)CN1C[C@H](C(=O)NCc2ncccc2)C[C@H](C(=O)O)C1
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)Cc1[nH]cnc1C)NCc1ccccn1
• InChI: InChI=1S/C18H23N5O3/c1-12-16(22-11-21-12)10-23-8-13(6-14(9-23)18(25)26)17(24)20-7-15-4-2-3-5-19-15/h2-5,11,13-14H,6-10H2,1H3,(H,20,24)(H,21,22)(H,25,26)/t13-,14+/m1/s1
• InChIKey: MUQFBUUMABNFNP-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0311363
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.5024328
• LogD (pH = 7.4): -3.2088966
• Log P: -3.2027617
• 摩尔折射率: 94.9907 cm^3
• 极化性: 36.730957 Å^3
• 极化表面积: 111.21 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: 3
• Log P: -1.16
• LOG S: -0.83
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 6