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

• ChemBase编号: 447415
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H24N4O4/c21-13-3-7-19(8-4-13)12-1-5-20(6-2-12)14(22)9-11-10-17-16(24)18-15(11)23/h10,12-13,21H,1-9H2,(H2,17,18,23,24)
• InChIKey: ZIPUOGWSGKLJJI-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}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(4-hydroxy-1,4'-bipiperidin-1'-yl)-2-oxoethyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 摩尔折射率: 87.3838 cm^3
• 极化性: 33.632076 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
• Acid pKa: 9.770357
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.5839605
• LogD (pH = 7.4): -4.0260015
• Log P: -2.7701044

Provided by Chembridge

• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 3
• Log P: -0.88
• LOG S: -2.21