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

• ChemBase编号: 606309
• 分子式: C17H27N3O5
• 平均质量: 353.41338
• 单一同位素质量: 353.19507098
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H27N3O5/c1-12-13(15(23)19-16(24)18-12)9-14(22)20-7-3-5-17(10-20,11-21)6-4-8-25-2/h21H,3-11H2,1-2H3,(H2,18,19,23,24)
• InChIKey: MTZFZWNNSBPNIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.937774
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0847936
• LogD (pH = 7.4): -1.0860204
• Log P: -1.0847775
• 摩尔折射率: 92.6958 cm^3
• 极化性: 35.379116 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.02
• LOG S: -3.07
• 极化表面积: 115.49 Å^2
• 可自由旋转的化学键: 7