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

• ChemBase编号: 331367
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: c1(n(c2c(n1)cc(C(=O)N1CCC(CC1)COC)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: COCC1CCN(CC1)C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C21H23ClN4O2/c1-25-19(16-5-3-4-6-17(16)22)24-18-11-15(12-23-20(18)25)21(27)26-9-7-14(8-10-26)13-28-2/h3-6,11-12,14H,7-10,13H2,1-2H3
• InChIKey: NIYBCIMKXXZUPQ-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-(methoxymethyl)piperidine
• IUPAC传统名: 1-[2-(2-chlorophenyl)-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-4-(methoxymethyl)piperidine
• 别名: 2-(2-chlorophenyl)-6-{[4-(methoxymethyl)piperidin-1-yl]carbonyl}-3-methyl-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.981506
• LogD (pH = 7.4): 2.981563
• Log P: 2.9815638
• 摩尔折射率: 119.7326 cm^3
• 极化性: 42.688072 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -4.59
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4