2-(2-chlorophenyl)-1-{4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 737948
• 分子式: C23H25ClN4O2
• 平均质量: 424.9232
• 单一同位素质量: 424.16660374
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)Cc2c(Cl)cccc2)CC1)C1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1)Cc1ccccc1Cl
• InChI: InChI=1S/C23H25ClN4O2/c24-18-6-2-1-5-16(18)15-21(29)27-12-9-17(10-13-27)28-22-19(7-3-11-25-22)26-23(28)20-8-4-14-30-20/h1-3,5-7,11,17,20H,4,8-10,12-15H2
• InChIKey: WQWFOTSNHTWDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-1-{4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-chlorophenyl)-1-{4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethanone
• 别名: 3-{1-[(2-chlorophenyl)acetyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-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): 2.8917043
• LogD (pH = 7.4): 2.891751
• Log P: 2.8917515
• 摩尔折射率: 115.0903 cm^3
• 极化性: 45.250027 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: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -5.01
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4