2-(2H-1,3-benzodioxol-5-yloxy)-1-[3-methyl-4-(propan-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 691222
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(CN(C(=O)COc2cc3c(OCO3)cc2)CC1)C)C(C)C
• Canonical SMILES: O=C(N1CCN(C(C1)C)C(C)C)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H24N2O4/c1-12(2)19-7-6-18(9-13(19)3)17(20)10-21-14-4-5-15-16(8-14)23-11-22-15/h4-5,8,12-13H,6-7,9-11H2,1-3H3
• InChIKey: HSMIVLHJDPQSMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[3-methyl-4-(propan-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-(4-isopropyl-3-methylpiperazin-1-yl)ethanone
• 别名: 4-[(1,3-benzodioxol-5-yloxy)acetyl]-1-isopropyl-2-methylpiperazine

理论计算性质

JChem

• Acid pKa: 16.560465
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6201109
• LogD (pH = 7.4): 1.0946794
• Log P: 1.5942785
• 摩尔折射率: 85.6246 cm^3
• 极化性: 33.907104 Å^3
• 极化表面积: 51.24 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: 2.2
• LOG S: -3.42
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4