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

• ChemBase编号: 719406
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)CCN1CCCCC1)C2
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)CCN1CCCCC1
• InChI: InChI=1S/C20H25FN4O/c21-16-6-4-5-15(13-16)20-22-17-7-12-25(14-18(17)23-20)19(26)8-11-24-9-2-1-3-10-24/h4-6,13H,1-3,7-12,14H2,(H,22,23)
• InChIKey: VZBZULCPMSVTLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.660506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4907923
• LogD (pH = 7.4): 0.12069953
• Log P: 1.9820765
• 摩尔折射率: 110.1904 cm^3
• 极化性: 38.58978 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.32
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4