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

• ChemBase编号: 726186
• 分子式: C11H17N3O4
• 平均质量: 255.27038
• 单一同位素质量: 255.12190604
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C11H17N3O4/c15-7-11(18)1-3-14(4-2-11)6-8-5-12-10(17)13-9(8)16/h5,15,18H,1-4,6-7H2,(H2,12,13,16,17)
• InChIKey: WUJOLIISJOJZEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.682013
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.868679
• LogD (pH = 7.4): -3.1182618
• Log P: -2.5991619
• 摩尔折射率: 63.7341 cm^3
• 极化性: 24.590508 Å^3
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.48
• LOG S: -1.11
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 3