1,3-dimethyl 5-{[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]amino}benzene-1,3-dicarboxylate

• ChemBase编号: 661742
• 分子式: C17H21N3O6
• 平均质量: 363.36514
• 单一同位素质量: 363.14303541
• SMILES: N1(C(=O)CCC(NC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)C1)C
• Canonical SMILES: COC(=O)c1cc(NC(=O)NC2CCC(=O)N(C2)C)cc(c1)C(=O)OC
• InChI: InChI=1S/C17H21N3O6/c1-20-9-12(4-5-14(20)21)18-17(24)19-13-7-10(15(22)25-2)6-11(8-13)16(23)26-3/h6-8,12H,4-5,9H2,1-3H3,(H2,18,19,24)
• InChIKey: PMIRHVCIQAGNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 5-{[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]amino}benzene-1,3-dicarboxylate
• IUPAC传统名: 1,3-dimethyl 5-{[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]amino}benzene-1,3-dicarboxylate
• 别名: dimethyl 5-({[(1-methyl-6-oxopiperidin-3-yl)amino]carbonyl}amino)isophthalate

理论计算性质

JChem

• Acid pKa: 12.789712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.64034945
• LogD (pH = 7.4): 0.64034784
• Log P: 0.64034957
• 摩尔折射率: 93.4008 cm^3
• 极化性: 35.012524 Å^3
• 极化表面积: 114.04 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: 6
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.26
• 极化表面积: 114.04 Å^2
• 可自由旋转的化学键: 6