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

• ChemBase编号: 478910
• 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)C1N(C)CCCC1)C2
• Canonical SMILES: CN1CCCCC1C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4O/c1-23-10-3-2-4-17(23)19(25)24-11-9-15-16(12-24)22-18(21-15)13-5-7-14(20)8-6-13/h5-8,17H,2-4,9-12H2,1H3,(H,21,22)
• InChIKey: UHLXZWBWCCJXPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7369175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.04895592
• LogD (pH = 7.4): 1.9084874
• Log P: 2.4183629
• 摩尔折射率: 109.8247 cm^3
• 极化性: 38.958504 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.4
• LOG S: -3.87
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2