5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(pyrazin-2-yl)ethyl]piperidin-2-one

• ChemBase编号: 818272
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCc1nccnc1
• Canonical SMILES: O=C1CCC(CN1CCc1cnccn1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O3/c1-20(11-15-2-3-17-18(10-15)26-14-25-17)6-4-19(24)23(13-20)9-5-16-12-21-7-8-22-16/h2-3,7-8,10,12H,4-6,9,11,13-14H2,1H3
• InChIKey: DFTMYXGGERJRAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(pyrazin-2-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(pyrazin-2-yl)ethyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-(2-pyrazin-2-ylethyl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6408236
• LogD (pH = 7.4): 1.640828
• Log P: 1.6408281
• 摩尔折射率: 95.5642 cm^3
• 极化性: 37.65192 Å^3
• 极化表面积: 64.55 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: 2.3
• LOG S: -4.49
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5