2-(2-hydroxyethyl)-N-(2-methoxy-5-phenylphenyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 542494
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(N1C(C(=O)NCC1)CCO)Nc1cc(ccc1OC)c1ccccc1
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)Nc1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C20H23N3O4/c1-27-18-8-7-15(14-5-3-2-4-6-14)13-16(18)22-20(26)23-11-10-21-19(25)17(23)9-12-24/h2-8,13,17,24H,9-12H2,1H3,(H,21,25)(H,22,26)
• InChIKey: VEPYSWOOSAIPKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-N-(2-methoxy-5-phenylphenyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-(2-hydroxyethyl)-N-(2-methoxy-5-phenylphenyl)-3-oxopiperazine-1-carboxamide
• 别名: 2-(2-hydroxyethyl)-N-(4-methoxybiphenyl-3-yl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.739343
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1193224
• LogD (pH = 7.4): 1.1193038
• Log P: 1.1193227
• 摩尔折射率: 102.728 cm^3
• 极化性: 40.108086 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.04
• LOG S: -3.17
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5