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

• ChemBase编号: 699858
• 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)C1CCNCC1
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)C1CCNCC1
• InChI: InChI=1S/C17H21FN4/c18-13-3-1-2-12(10-13)17-20-15-6-9-22(11-16(15)21-17)14-4-7-19-8-5-14/h1-3,10,14,19H,4-9,11H2,(H,20,21)
• InChIKey: YMXJZWHJGJVXLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176248
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6326184
• LogD (pH = 7.4): -1.2978215
• Log P: 1.3269302
• 摩尔折射率: 95.8052 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: 2.19
• LOG S: -2.25
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 2