5-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 760143
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H21N3O4/c1-2-4-14(9-18)5-3-6-17(8-14)12(20)10-7-15-13(21)16-11(10)19/h7,18H,2-6,8-9H2,1H3,(H2,15,16,19,21)
• InChIKey: DDJNRJIZOGFGFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.973785
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.42607692
• LogD (pH = 7.4): -0.43723616
• Log P: -0.4259324
• 摩尔折射率: 75.6476 cm^3
• 极化性: 29.159185 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: -0.21
• LOG S: -2.48
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 4