methyl 5-[(3-carbamoylpiperidine-1-carbonyl)amino]-2-chlorobenzoate

• ChemBase编号: 496248
• 分子式: C15H18ClN3O4
• 平均质量: 339.77412
• 单一同位素质量: 339.09858375
• SMILES: C(=O)(N1CC(C(=O)N)CCC1)Nc1cc(C(=O)OC)c(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)NC(=O)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C15H18ClN3O4/c1-23-14(21)11-7-10(4-5-12(11)16)18-15(22)19-6-2-3-9(8-19)13(17)20/h4-5,7,9H,2-3,6,8H2,1H3,(H2,17,20)(H,18,22)
• InChIKey: XUHCSVNWISUTHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(3-carbamoylpiperidine-1-carbonyl)amino]-2-chlorobenzoate
• IUPAC传统名: methyl 5-(3-carbamoylpiperidine-1-carbonylamino)-2-chlorobenzoate
• 别名: methyl 5-({[3-(aminocarbonyl)piperidin-1-yl]carbonyl}amino)-2-chlorobenzoate

理论计算性质

JChem

• Acid pKa: 13.040927
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3543599
• LogD (pH = 7.4): 1.354359
• Log P: 1.3543599
• 摩尔折射率: 86.2713 cm^3
• 极化性: 32.465076 Å^3
• 极化表面积: 101.73 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: 0.92
• LOG S: -2.46
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 4