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

• ChemBase编号: 349423
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H26N4O4/c1-11-14(16(24)19-17(25)18-11)10-15(23)21-6-2-12(3-7-21)20-8-4-13(22)5-9-20/h12-13,22H,2-10H2,1H3,(H2,18,19,24,25)
• InChIKey: AOCVPXPQOQEJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(4-hydroxy-1,4'-bipiperidin-1'-yl)-2-oxoethyl]-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.993138
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.3819776
• LogD (pH = 7.4): -3.8231106
• Log P: -2.5237904
• 摩尔折射率: 93.2029 cm^3
• 极化性: 35.46129 Å^3
• 极化表面积: 101.98 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: 3
• Log P: -0.29
• LOG S: -2.82
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 3