N-{[1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methyl}-2-hydroxy-5-methylbenzamide

• ChemBase编号: 401406
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(C(=O)NCC2CN(C(CO)CO)CCC2)c(ccc(c1)C)O
• Canonical SMILES: OCC(N1CCCC(C1)CNC(=O)c1cc(C)ccc1O)CO
• InChI: InChI=1S/C17H26N2O4/c1-12-4-5-16(22)15(7-12)17(23)18-8-13-3-2-6-19(9-13)14(10-20)11-21/h4-5,7,13-14,20-22H,2-3,6,8-11H2,1H3,(H,18,23)
• InChIKey: HQNBMJNVBPHIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methyl}-2-hydroxy-5-methylbenzamide
• IUPAC传统名: N-{[1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methyl}-2-hydroxy-5-methylbenzamide
• 别名: 2-hydroxy-N-({1-[2-hydroxy-1-(hydroxymethyl)ethyl]piperidin-3-yl}methyl)-5-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.261021
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.8084991
• LogD (pH = 7.4): -0.09679742
• Log P: 0.42109245
• 摩尔折射率: 89.4803 cm^3
• 极化性: 34.162365 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 2.39
• LOG S: -3.01
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 6