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

• ChemBase编号: 437859
• 分子式: C17H21FN4
• 平均质量: 300.3738432
• 单一同位素质量: 300.17502491
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)C1CNCCC1
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)C1CCCNC1
• InChI: InChI=1S/C17H21FN4/c18-13-4-1-3-12(9-13)17-20-15-6-8-22(11-16(15)21-17)14-5-2-7-19-10-14/h1,3-4,9,14,19H,2,5-8,10-11H2,(H,20,21)
• InChIKey: ILNIZOBLYUCIHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine
• IUPAC传统名: 3-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine
• 别名: 2-(3-fluorophenyl)-5-piperidin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.173579
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8740608
• LogD (pH = 7.4): -0.5649587
• Log P: 1.877466
• 摩尔折射率: 95.5844 cm^3
• 极化性: 33.30209 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: 2.43
• LOG S: -2.46
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 2