1-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 853221
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: C1(=O)N(c2c(C(=O)N3CC(C(=O)O)(CC=C)CCC3)cccc2)CCC(=O)N1
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)c1ccccc1N1CCC(=O)NC1=O)C(=O)O
• InChI: InChI=1S/C20H23N3O5/c1-2-9-20(18(26)27)10-5-11-22(13-20)17(25)14-6-3-4-7-15(14)23-12-8-16(24)21-19(23)28/h2-4,6-7H,1,5,8-13H2,(H,26,27)(H,21,24,28)
• InChIKey: JZQUFAZMTSARHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)benzoyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9601786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21115416
• LogD (pH = 7.4): -1.844946
• Log P: 1.336601
• 摩尔折射率: 101.2666 cm^3
• 极化性: 38.402588 Å^3
• 极化表面积: 107.02 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: 5
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.47
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 5