methyl 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 826287
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nc2c(n1C)ccc(C(=O)OC)c2)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n2C)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C21H24N4O3/c1-14-4-7-18(22-13-14)21(27)8-10-25(11-9-21)20-23-16-12-15(19(26)28-3)5-6-17(16)24(20)2/h4-7,12-13,27H,8-11H2,1-3H3
• InChIKey: YTOADOOXQRRPGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxylate
• 别名: methyl 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-1-methyl-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• Acid pKa: 13.397592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7310123
• LogD (pH = 7.4): 2.9240472
• Log P: 2.9268515
• 摩尔折射率: 106.5312 cm^3
• 极化性: 41.51525 Å^3
• 极化表面积: 80.48 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: 2.48
• LOG S: -4.09
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4