6-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 435169
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H19N3O4/c1-2-4-14(9-18)5-3-6-17(8-14)12(20)10-7-11(19)16-13(21)15-10/h2,7,18H,1,3-6,8-9H2,(H2,15,16,19,21)
• InChIKey: ZKDXHJIQQJQAJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.813839
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6897465
• LogD (pH = 7.4): -0.7057793
• Log P: -0.689537
• 摩尔折射率: 76.9227 cm^3
• 极化性: 28.909798 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: -0.59
• LOG S: -2.15
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 4