5-{2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 481049
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(CC=C)(CO)CCC1)C
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C16H23N3O4/c1-3-5-16(11-20)6-4-7-19(10-16)13(21)8-12-9-17-15(23)18(2)14(12)22/h3,9,20H,1,4-8,10-11H2,2H3,(H,17,23)
• InChIKey: QKAKYYLJCNLHDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.558017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.573614
• LogD (pH = 7.4): -0.5739083
• Log P: -0.57361
• 摩尔折射率: 85.1376 cm^3
• 极化性: 32.567585 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 0.84
• LOG S: -2.26
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 5