5-{2-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 592732
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O)O)C
• InChI: InChI=1S/C17H27N3O4/c1-10(2)8-14(21)12-4-6-20(7-5-12)15(22)9-13-11(3)18-17(24)19-16(13)23/h10,12,14,21H,4-9H2,1-3H3,(H2,18,19,23,24)
• InChIKey: NBJMZXMEHBGFDR-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}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[4-(1-hydroxy-3-methylbutyl)-1-piperidinyl]-2-oxoethyl}-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.937773
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.043601643
• LogD (pH = 7.4): -0.044828646
• Log P: -0.04358586
• 摩尔折射率: 90.6622 cm^3
• 极化性: 34.64632 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: 1.55
• LOG S: -2.98
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5