1-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]-4-fluoropiperidine

• ChemBase编号: 701315
• 分子式: C19H18ClFN4O
• 平均质量: 372.8238232
• 单一同位素质量: 372.11531712
• SMILES: c1(n(c2c(n1)cc(C(=O)N1CCC(CC1)F)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: FC1CCN(CC1)C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C19H18ClFN4O/c1-24-17(14-4-2-3-5-15(14)20)23-16-10-12(11-22-18(16)24)19(26)25-8-6-13(21)7-9-25/h2-5,10-11,13H,6-9H2,1H3
• InChIKey: VRWGOEAJISSPOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]-4-fluoropiperidine
• IUPAC传统名: 1-[2-(2-chlorophenyl)-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-4-fluoropiperidine
• 别名: 2-(2-chlorophenyl)-6-[(4-fluoropiperidin-1-yl)carbonyl]-3-methyl-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7688706
• LogD (pH = 7.4): 2.7689276
• Log P: 2.7689285
• 摩尔折射率: 108.4713 cm^3
• 极化性: 38.01543 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.2
• LOG S: -4.59
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2