5-{2-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 654280
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: c1(c(=O)[nH]cnc1)CC(=O)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)Cc1cnc[nH]c1=O
• InChI: InChI=1S/C15H23N3O4/c1-22-6-4-15(10-19)3-2-5-18(9-15)13(20)7-12-8-16-11-17-14(12)21/h8,11,19H,2-7,9-10H2,1H3,(H,16,17,21)
• InChIKey: ZXERFVYMXZOQQZ-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}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• 别名: 5-{2-[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]-2-oxoethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.3779955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4340469
• LogD (pH = 7.4): -1.4379358
• Log P: -1.4339106
• 摩尔折射率: 81.1656 cm^3
• 极化性: 31.18729 Å^3
• 极化表面积: 91.23 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: -1.47
• LOG S: -1.51
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6