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

• ChemBase编号: 859114
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O)O)C
• InChI: InChI=1S/C16H25N3O4/c1-10(2)7-13(20)11-3-5-19(6-4-11)14(21)8-12-9-17-16(23)18-15(12)22/h9-11,13,20H,3-8H2,1-2H3,(H2,17,18,22,23)
• InChIKey: UXXNLTWINIHAHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.673492
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.24568743
• LogD (pH = 7.4): -0.24793966
• Log P: -0.24565858
• 摩尔折射率: 84.8431 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: 0.96
• LOG S: -2.38
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5