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

• ChemBase编号: 389534
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N1C(C(=O)NCC1)CCO)Nc1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)Nc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C20H23N3O3/c1-14-4-2-3-5-17(14)15-6-8-16(9-7-15)22-20(26)23-12-11-21-19(25)18(23)10-13-24/h2-9,18,24H,10-13H2,1H3,(H,21,25)(H,22,26)
• InChIKey: RWLOZPGDWKDYTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.231497
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7904154
• LogD (pH = 7.4): 1.7904148
• Log P: 1.7904154
• 摩尔折射率: 101.306 cm^3
• 极化性: 39.35431 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 0.92
• LOG S: -2.56
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4