1,3-dimethyl 5-[(4-cyanopiperidine-1-carbonyl)amino]benzene-1,3-dicarboxylate

• ChemBase编号: 766646
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: C(=O)(N1CCC(C#N)CC1)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
• Canonical SMILES: COC(=O)c1cc(NC(=O)N2CCC(CC2)C#N)cc(c1)C(=O)OC
• InChI: InChI=1S/C17H19N3O5/c1-24-15(21)12-7-13(16(22)25-2)9-14(8-12)19-17(23)20-5-3-11(10-18)4-6-20/h7-9,11H,3-6H2,1-2H3,(H,19,23)
• InChIKey: WCJXKSZZGMLLIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 5-[(4-cyanopiperidine-1-carbonyl)amino]benzene-1,3-dicarboxylate
• IUPAC传统名: 1,3-dimethyl 5-(4-cyanopiperidine-1-carbonylamino)benzene-1,3-dicarboxylate
• 别名: dimethyl 5-{[(4-cyanopiperidin-1-yl)carbonyl]amino}isophthalate

理论计算性质

JChem

• Acid pKa: 12.672146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4627762
• LogD (pH = 7.4): 1.462774
• Log P: 1.4627762
• 摩尔折射率: 90.8029 cm^3
• 极化性: 33.612465 Å^3
• 极化表面积: 108.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.4
• 极化表面积: 108.73 Å^2
• 可自由旋转的化学键: 5