5-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 700306
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H21N3O4/c1-3-5-15(10-19)6-4-7-18(9-15)13(21)11-8-17(2)14(22)16-12(11)20/h3,8,19H,1,4-7,9-10H2,2H3,(H,16,20,22)
• InChIKey: QKTPHSOKXITPQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]-1-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-{[3-allyl-3-(hydroxymethyl)piperidin-1-yl]carbonyl}-1-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.9761305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.50638825
• LogD (pH = 7.4): -0.517488
• Log P: -0.50624436
• 摩尔折射率: 80.5884 cm^3
• 极化性: 30.737804 Å^3
• 极化表面积: 89.95 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: 2
• Log P: -1.08
• LOG S: -1.83
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 4