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

• ChemBase编号: 549907
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(nc2c(n1C)ccc(C(=O)OC)c2)N1CCC(CC1)(O)CO
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n2C)N1CCC(CC1)(O)CO
• InChI: InChI=1S/C16H21N3O4/c1-18-13-4-3-11(14(21)23-2)9-12(13)17-15(18)19-7-5-16(22,10-20)6-8-19/h3-4,9,20,22H,5-8,10H2,1-2H3
• InChIKey: YPBWFYXMHLQLLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.806466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7534025
• LogD (pH = 7.4): 0.82960564
• Log P: 0.8306772
• 摩尔折射率: 85.6986 cm^3
• 极化性: 33.538086 Å^3
• 极化表面积: 87.82 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: 2
• Log P: 1.12
• LOG S: -2.48
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 4