5-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 775929
• 分子式: C21H25N3O5
• 平均质量: 399.4403
• 单一同位素质量: 399.17942092
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C21H25N3O5/c1-13-15(19(26)23-20(27)22-13)9-18(25)24-7-3-6-21(2,11-24)10-14-4-5-16-17(8-14)29-12-28-16/h4-5,8H,3,6-7,9-12H2,1-2H3,(H2,22,23,26,27)
• InChIKey: WZTDJFXGOJOYBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.937777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3019984
• LogD (pH = 7.4): 1.3007717
• Log P: 1.3020146
• 摩尔折射率: 105.5021 cm^3
• 极化性: 40.560673 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.6
• 极化表面积: 104.49 Å^2
• 可自由旋转的化学键: 4