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

• ChemBase编号: 462733
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H23N3O5/c1-20(9-13-3-4-15-16(7-13)28-12-27-15)5-2-6-23(11-20)17(24)8-14-10-21-19(26)22-18(14)25/h3-4,7,10H,2,5-6,8-9,11-12H2,1H3,(H2,21,22,25,26)
• InChIKey: KYVVCASKAKXPFE-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}-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}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.673494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0999128
• LogD (pH = 7.4): 1.0976608
• Log P: 1.0999418
• 摩尔折射率: 99.683 cm^3
• 极化性: 38.72907 Å^3
• 极化表面积: 96.97 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.03
• 极化表面积: 104.49 Å^2