1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one

• ChemBase编号: 474776
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1c([nH]c2c1cc(CC(=O)N1CCC(CC1)(O)CO)cc2)C
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C16H21N3O3/c1-11-17-13-3-2-12(8-14(13)18-11)9-15(21)19-6-4-16(22,10-20)5-7-19/h2-3,8,20,22H,4-7,9-10H2,1H3,(H,17,18)
• InChIKey: SUFYXGHJMGPORZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethanone
• 别名: 4-(hydroxymethyl)-1-[(2-methyl-1H-benzimidazol-5-yl)acetyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.646026
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5440427
• LogD (pH = 7.4): -0.8178275
• Log P: -0.7875472
• 摩尔折射率: 82.2386 cm^3
• 极化性: 32.85367 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.33
• LOG S: -2.44
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3