methyl 4-[(2-chloro-4-fluoro-5-methylphenyl)carbamoyl]piperazine-1-carboxylate

• ChemBase编号: 464029
• 分子式: C14H17ClFN3O3
• 平均质量: 329.7544832
• 单一同位素质量: 329.09424732
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)Nc1c(cc(c(c1)C)F)Cl
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C14H17ClFN3O3/c1-9-7-12(10(15)8-11(9)16)17-13(20)18-3-5-19(6-4-18)14(21)22-2/h7-8H,3-6H2,1-2H3,(H,17,20)
• InChIKey: MXJHJZOWEKKBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2-chloro-4-fluoro-5-methylphenyl)carbamoyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[(2-chloro-4-fluoro-5-methylphenyl)carbamoyl]piperazine-1-carboxylate
• 别名: methyl 4-{[(2-chloro-4-fluoro-5-methylphenyl)amino]carbonyl}piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.210698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2782357
• LogD (pH = 7.4): 2.2782295
• Log P: 2.278236
• 摩尔折射率: 81.3984 cm^3
• 极化性: 30.22943 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.44
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2