methyl 2-chloro-4-{[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]amino}benzoate

• ChemBase编号: 545166
• 分子式: C15H18ClN3O4
• 平均质量: 339.77412
• 单一同位素质量: 339.09858375
• SMILES: c1(c(cc(NC(=O)NC2CN(C(=O)CC2)C)cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)NC(=O)NC1CCC(=O)N(C1)C
• InChI: InChI=1S/C15H18ClN3O4/c1-19-8-10(4-6-13(19)20)18-15(22)17-9-3-5-11(12(16)7-9)14(21)23-2/h3,5,7,10H,4,6,8H2,1-2H3,(H2,17,18,22)
• InChIKey: HSPVXWZGBDGMQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-4-{[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]amino}benzoate
• IUPAC传统名: methyl 2-chloro-4-{[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]amino}benzoate
• 别名: methyl 2-chloro-4-({[(1-methyl-6-oxopiperidin-3-yl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.594414
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2409172
• LogD (pH = 7.4): 1.2409146
• Log P: 1.2409172
• 摩尔折射率: 86.1803 cm^3
• 极化性: 32.468502 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.28
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4