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

• ChemBase编号: 647966
• 分子式: C21H25N3O5
• 平均质量: 399.4403
• 单一同位素质量: 399.17942092
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C21H25N3O5/c1-21(10-14-4-5-16-17(8-14)29-13-28-16)6-3-7-24(12-21)18(25)9-15-11-22-20(27)23(2)19(15)26/h4-5,8,11H,3,6-7,9-10,12-13H2,1-2H3,(H,22,27)
• InChIKey: SFEYZDQMTJIXOR-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}-3-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}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.55803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3236139
• LogD (pH = 7.4): 1.3233196
• Log P: 1.3236179
• 摩尔折射率: 104.5797 cm^3
• 极化性: 40.560673 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 3.21
• LOG S: -4.31
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 4