4-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4-methylpiperidine

• ChemBase编号: 731826
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)C1(CCNCC1)C)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C1(C)CCNCC1
• InChI: InChI=1S/C19H23ClN4O/c1-19(7-9-21-10-8-19)18(25)24-11-6-15-16(12-24)23-17(22-15)13-2-4-14(20)5-3-13/h2-5,21H,6-12H2,1H3,(H,22,23)
• InChIKey: QGQCJLNAOBNEDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4-methylpiperidine
• IUPAC传统名: 4-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4-methylpiperidine
• 别名: 2-(4-chlorophenyl)-5-[(4-methylpiperidin-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.74768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3361678
• LogD (pH = 7.4): -0.50020033
• Log P: 2.004827
• 摩尔折射率: 109.441 cm^3
• 极化性: 38.958504 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.88
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2