6-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 451572
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H25N3O4/c1-4-6-16(11-20)7-5-8-19(10-16)14(22)12-9-13(21)18(3)15(23)17(12)2/h9,20H,4-8,10-11H2,1-3H3
• InChIKey: FCIRMEMFMZYFMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]carbonyl}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 15.070453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.061802365
• LogD (pH = 7.4): 0.06180311
• Log P: 0.06180313
• 摩尔折射率: 86.672 cm^3
• 极化性: 32.81562 Å^3
• 极化表面积: 81.16 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: 1
• Log P: 0.89
• LOG S: -2.32
• 极化表面积: 84.54 Å^2
• 可自由旋转的化学键: 4