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

• ChemBase编号: 677253
• 分子式: C21H23ClN4O3
• 平均质量: 414.88532
• 单一同位素质量: 414.1458683
• SMILES: n1(c(nc2c1nccc2)COC)C1CCN(C(=O)C(c2c(Cl)cccc2)O)CC1
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)C(c1ccccc1Cl)O)nccc2
• InChI: InChI=1S/C21H23ClN4O3/c1-29-13-18-24-17-7-4-10-23-20(17)26(18)14-8-11-25(12-9-14)21(28)19(27)15-5-2-3-6-16(15)22/h2-7,10,14,19,27H,8-9,11-13H2,1H3
• InChIKey: SVIAXCZVGMYCAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-2-hydroxy-1-{4-[2-(methoxymethyl)-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-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethanone
• 别名: 1-(2-chlorophenyl)-2-{4-[2-(methoxymethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5587835
• LogD (pH = 7.4): 1.5588325
• Log P: 1.5588394
• 摩尔折射率: 109.1422 cm^3
• 极化性: 42.934193 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.44
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4