1,3-dimethyl 5-{[2-(2-hydroxyethyl)piperidine-1-carbonyl]amino}benzene-1,3-dicarboxylate

• ChemBase编号: 479073
• 分子式: C18H24N2O6
• 平均质量: 364.39296
• 单一同位素质量: 364.1634365
• SMILES: C(=O)(N1C(CCO)CCCC1)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
• Canonical SMILES: OCCC1CCCCN1C(=O)Nc1cc(cc(c1)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C18H24N2O6/c1-25-16(22)12-9-13(17(23)26-2)11-14(10-12)19-18(24)20-7-4-3-5-15(20)6-8-21/h9-11,15,21H,3-8H2,1-2H3,(H,19,24)
• InChIKey: BQDALZMELSMFJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 5-{[2-(2-hydroxyethyl)piperidine-1-carbonyl]amino}benzene-1,3-dicarboxylate
• IUPAC传统名: 1,3-dimethyl 5-[2-(2-hydroxyethyl)piperidine-1-carbonylamino]benzene-1,3-dicarboxylate
• 别名: dimethyl 5-({[2-(2-hydroxyethyl)piperidin-1-yl]carbonyl}amino)isophthalate

理论计算性质

JChem

• Acid pKa: 12.651251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6117076
• LogD (pH = 7.4): 1.6117053
• Log P: 1.6117077
• 摩尔折射率: 96.4116 cm^3
• 极化性: 36.217365 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.7
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 7