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

• ChemBase编号: 350729
• 分子式: C16H25N3O5
• 平均质量: 339.3868
• 单一同位素质量: 339.17942092
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H25N3O5/c1-12-8-19(15(23)17-14(12)22)9-13(21)18-6-3-4-16(10-18,11-20)5-7-24-2/h8,20H,3-7,9-11H2,1-2H3,(H,17,22,23)
• InChIKey: VISNEGANXVXJMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1541
• LogD (pH = 7.4): -1.1551601
• Log P: -1.1540865
• 摩尔折射率: 86.9906 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: -0.96
• LOG S: -2.17
• 极化表面积: 104.63 Å^2
• 可自由旋转的化学键: 6