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

• ChemBase编号: 532462
• 分子式: C16H25N3O5
• 平均质量: 339.3868
• 单一同位素质量: 339.17942092
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(CO)(CCC1)CCOC)C
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C16H25N3O5/c1-18-14(22)12(9-17-15(18)23)8-13(21)19-6-3-4-16(10-19,11-20)5-7-24-2/h9,20H,3-8,10-11H2,1-2H3,(H,17,23)
• InChIKey: OHYACDXBIBMJDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.558017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5077468
• LogD (pH = 7.4): -1.5080411
• Log P: -1.5077429
• 摩尔折射率: 87.1724 cm^3
• 极化性: 33.552113 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.69
• 极化表面积: 104.63 Å^2
• 可自由旋转的化学键: 6