4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 694546
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: C(C(=O)N1CC(=O)NCC1)C1C(=O)NCCN1C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C20H26N4O4/c1-28-17-7-3-2-5-15(17)6-4-10-23-11-9-22-20(27)16(23)13-19(26)24-12-8-21-18(25)14-24/h2-7,16H,8-14H2,1H3,(H,21,25)(H,22,27)/b6-4+
• InChIKey: RRHNAFQNSAXBSL-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazin-2-one
• 别名: 4-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-[2-oxo-2-(3-oxo-1-piperazinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.658292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1002526
• LogD (pH = 7.4): -0.6303164
• Log P: -0.61936754
• 摩尔折射率: 105.1964 cm^3
• 极化性: 40.34351 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.74
• LOG S: -1.84
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6