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

• ChemBase编号: 728020
• 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)Nc1c(c2ccc(cc2)OC)cccc1
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C20H23N3O4/c1-27-15-8-6-14(7-9-15)16-4-2-3-5-17(16)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: YNPAKAXHCDVIRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.698923
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1193227
• LogD (pH = 7.4): 1.1193206
• Log P: 1.1193227
• 摩尔折射率: 102.728 cm^3
• 极化性: 40.10898 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: -0.03
• LOG S: -3.18
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5