3-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methylpiperidine

• ChemBase编号: 347686
• 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)C1CN(CCC1)C)C2
• Canonical SMILES: CN1CCCC(C1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4O/c1-23-9-2-3-14(11-23)19(25)24-10-8-16-17(12-24)22-18(21-16)13-4-6-15(20)7-5-13/h4-7,14H,2-3,8-12H2,1H3,(H,21,22)
• InChIKey: WSJFHMUALAPAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methylpiperidine
• IUPAC传统名: 3-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methylpiperidine
• 别名: 2-(4-chlorophenyl)-5-[(1-methylpiperidin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.737688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2766778
• LogD (pH = 7.4): 0.4936179
• Log P: 2.1070752
• 摩尔折射率: 110.0807 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: 2.31
• LOG S: -3.79
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2