N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 609179
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: N1(C(=O)CN(C(=O)NCc2ccc(Cl)cc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClN3O3/c1-26-17-8-6-16(7-9-17)23-11-10-22(13-18(23)24)19(25)21-12-14-2-4-15(20)5-3-14/h2-9H,10-13H2,1H3,(H,21,25)
• InChIKey: JKFOKQAXIOSPAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxamide
• 别名: N-(4-chlorobenzyl)-4-(4-methoxyphenyl)-3-oxo-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.82755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0828671
• LogD (pH = 7.4): 2.0828671
• Log P: 2.0828671
• 摩尔折射率: 99.2221 cm^3
• 极化性: 38.19072 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: 2.39
• LOG S: -3.97
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4