2-ethyl-N-[3-(4-methylphenyl)phenyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 667825
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C(=O)(N1C(C(=O)NCC1)CC)Nc1cc(c2ccc(cc2)C)ccc1
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)Nc1cccc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C20H23N3O2/c1-3-18-19(24)21-11-12-23(18)20(25)22-17-6-4-5-16(13-17)15-9-7-14(2)8-10-15/h4-10,13,18H,3,11-12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: MWOPYIKDGOFOFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[3-(4-methylphenyl)phenyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-ethyl-N-[3-(4-methylphenyl)phenyl]-3-oxopiperazine-1-carboxamide
• 别名: 2-ethyl-N-(4'-methylbiphenyl-3-yl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.149962
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.299888
• LogD (pH = 7.4): 3.2998872
• Log P: 3.299888
• 摩尔折射率: 99.4209 cm^3
• 极化性: 38.74906 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.39
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3