N-(3-chloro-2-ethoxyphenyl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide

• ChemBase编号: 719070
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: N1(C(=O)Nc2c(c(Cl)ccc2)OCC)C(C(=O)N(CC1)c1ccccc1)C
• Canonical SMILES: CCOc1c(cccc1Cl)NC(=O)N1CCN(C(=O)C1C)c1ccccc1
• InChI: InChI=1S/C20H22ClN3O3/c1-3-27-18-16(21)10-7-11-17(18)22-20(26)23-12-13-24(19(25)14(23)2)15-8-5-4-6-9-15/h4-11,14H,3,12-13H2,1-2H3,(H,22,26)
• InChIKey: HEMWHKGQGXKQNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-ethoxyphenyl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide
• IUPAC传统名: N-(3-chloro-2-ethoxyphenyl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide
• 别名: N-(3-chloro-2-ethoxyphenyl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.661323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3015344
• LogD (pH = 7.4): 3.301512
• Log P: 3.3015347
• 摩尔折射率: 105.4104 cm^3
• 极化性: 40.042408 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.04
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4