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

• ChemBase编号: 643387
• 分子式: C22H25ClN4O2
• 平均质量: 412.9125
• 单一同位素质量: 412.16660374
• SMILES: n1(c(nc2c1nccc2)C(C)C)C1CCN(C(=O)C(c2c(Cl)cccc2)O)CC1
• Canonical SMILES: O=C(C(c1ccccc1Cl)O)N1CCC(CC1)n1c(nc2c1nccc2)C(C)C
• InChI: InChI=1S/C22H25ClN4O2/c1-14(2)20-25-18-8-5-11-24-21(18)27(20)15-9-12-26(13-10-15)22(29)19(28)16-6-3-4-7-17(16)23/h3-8,11,14-15,19,28H,9-10,12-13H2,1-2H3
• InChIKey: BHHDSEPUYLSWCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-2-hydroxy-1-{4-[2-(propan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-chlorophenyl)-2-hydroxy-1-(4-{2-isopropylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)ethanone
• 别名: 1-(2-chlorophenyl)-2-[4-(2-isopropyl-3H-imidazo[4,5-b]pyridin-3-yl)-1-piperidinyl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.24614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9756758
• LogD (pH = 7.4): 2.9764667
• Log P: 2.976483
• 摩尔折射率: 111.8902 cm^3
• 极化性: 43.986534 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 2.89
• LOG S: -4.42
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3