5-[2-(4-phenylpiperidin-1-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 561242
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C1(N(C(=O)CN2CCC(CC2)c2ccccc2)CCc2c1nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c25-17(24-11-8-16-18(22-13-21-16)19(24)20(26)27)12-23-9-6-15(7-10-23)14-4-2-1-3-5-14/h1-5,13,15,19H,6-12H2,(H,21,22)(H,26,27)
• InChIKey: WXCLQFVUPOWNCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-phenylpiperidin-1-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[2-(4-phenylpiperidin-1-yl)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(4-phenyl-1-piperidinyl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9493997
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9405634
• LogD (pH = 7.4): -1.7066427
• Log P: -1.6267334
• 摩尔折射率: 100.7967 cm^3
• 极化性: 38.71851 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.67
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4