5-{2-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 678654
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H25N3O4/c1-3-5-16(10-20)6-4-7-19(9-16)13(21)8-12-11(2)17-15(23)18-14(12)22/h20H,3-10H2,1-2H3,(H2,17,18,22,23)
• InChIKey: HTQAYLDVECPEED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-oxoethyl}-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.937774
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.2912415
• LogD (pH = 7.4): -0.2924682
• Log P: -0.2912254
• 摩尔折射率: 86.0159 cm^3
• 极化性: 32.81562 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 1.35
• LOG S: -2.71
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5