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

• ChemBase编号: 418890
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H23N3O3/c1-2-4-14(10-18)5-3-6-17(9-14)8-11-7-12(19)16-13(20)15-11/h7,18H,2-6,8-10H2,1H3,(H2,15,16,19,20)
• InChIKey: XUQBKPALIUKCKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.694914
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9895211
• LogD (pH = 7.4): -0.2814751
• Log P: 0.21032426
• 摩尔折射率: 77.0473 cm^3
• 极化性: 29.411362 Å^3
• 极化表面积: 81.67 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: 1.36
• LOG S: -2.41
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 5