1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(1-methyl-1H-imidazol-5-yl)methyl]piperazin-2-one

• ChemBase编号: 677761
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)CN(Cc2n(cnc2)C)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc2c(c1)OCO2)Cc1cncn1C
• InChI: InChI=1S/C17H20N4O3/c1-19-11-18-7-14(19)9-20-4-5-21(17(22)10-20)8-13-2-3-15-16(6-13)24-12-23-15/h2-3,6-7,11H,4-5,8-10,12H2,1H3
• InChIKey: GGPDYDWKFPMFPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(1-methyl-1H-imidazol-5-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]piperazin-2-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methyl-1H-imidazol-5-yl)methyl]piperazin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.36417234
• LogD (pH = 7.4): 0.19576503
• Log P: 0.23442422
• 摩尔折射率: 88.4404 cm^3
• 极化性: 34.035446 Å^3
• 极化表面积: 59.83 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: 0.02
• LOG S: -2.92
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4