1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 339908
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C22H27N3O4/c1-15-9-16(2)25(21(27)23-15)12-20(26)24-8-4-7-22(3,13-24)11-17-5-6-18-19(10-17)29-14-28-18/h5-6,9-10H,4,7-8,11-14H2,1-3H3
• InChIKey: PZKGRFRMEYIBLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.222567
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.948756
• LogD (pH = 7.4): 1.9487562
• Log P: 1.9487562
• 摩尔折射率: 109.4459 cm^3
• 极化性: 41.879948 Å^3
• 极化表面积: 71.44 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: 0
• Log P: 2.79
• LOG S: -6.06
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4