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

• ChemBase编号: 781502
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: c1(n(c2c(n1)cc(C(=O)N1CCC(CC1)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C20H21ClN4O/c1-13-7-9-25(10-8-13)20(26)14-11-17-19(22-12-14)24(2)18(23-17)15-5-3-4-6-16(15)21/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: SCBBGVVNILNAAB-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-methylpiperidine
• IUPAC传统名: 1-[2-(2-chlorophenyl)-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-4-methylpiperidine
• 别名: 2-(2-chlorophenyl)-3-methyl-6-[(4-methylpiperidin-1-yl)carbonyl]-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): 3.6971045
• LogD (pH = 7.4): 3.6971614
• Log P: 3.6971624
• 摩尔折射率: 113.1297 cm^3
• 极化性: 40.151035 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: 3.09
• LOG S: -5.03
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2