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

• ChemBase编号: 758295
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c1(=O)n(c(cc(n1)C)C)CCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1CCn1c(C)cc(nc1=O)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H27N3O4/c1-15-10-16(2)25(21(27)23-15)9-8-24-13-22(3,7-6-20(24)26)12-17-4-5-18-19(11-17)29-14-28-18/h4-5,10-11H,6-9,12-14H2,1-3H3
• InChIKey: UAHNTWZFLSNPGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8971071
• LogD (pH = 7.4): 1.8971077
• Log P: 1.8971077
• 摩尔折射率: 109.3903 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -5.46
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5