3-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine

• ChemBase编号: 483620
• 分子式: C17H21ClN4
• 平均质量: 316.82844
• 单一同位素质量: 316.14547437
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)C1CNCCC1
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C1CCCNC1
• InChI: InChI=1S/C17H21ClN4/c18-13-5-3-12(4-6-13)17-20-15-7-9-22(11-16(15)21-17)14-2-1-8-19-10-14/h3-6,14,19H,1-2,7-11H2,(H,20,21)
• InChIKey: XJUXDIIGUJVRNG-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]pyridin-5-yl]piperidine
• IUPAC传统名: 3-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine
• 别名: 2-(4-chlorophenyl)-5-piperidin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.254769
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4459137
• LogD (pH = 7.4): -0.10532839
• Log P: 2.3388088
• 摩尔折射率: 100.1728 cm^3
• 极化性: 35.51882 Å^3
• 极化表面积: 43.95 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: 2.58
• LOG S: -2.71
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 2