5-[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 663473
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1[nH]cnc1C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C17H21N5O3/c1-21-8-4-13(5-9-21)22(10-12-2-6-18-7-3-12)16(23)14-15(17(24)25)20-11-19-14/h2-3,6-7,11,13H,4-5,8-10H2,1H3,(H,19,20)(H,24,25)
• InChIKey: DNNKAPPEWNDROZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-{[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.260401
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2051122
• LogD (pH = 7.4): -3.1154933
• Log P: -3.1056523
• 摩尔折射率: 92.5531 cm^3
• 极化性: 34.75559 Å^3
• 极化表面积: 102.42 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: 2
• Log P: -0.06
• LOG S: -1.66
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 5