2-{4-[(2,2-difluoro-2H-1,3-benzodioxol-4-yl)methyl]piperazin-1-yl}-N-ethylacetamide

• ChemBase编号: 532895
• 分子式: C16H21F2N3O3
• 平均质量: 341.3530464
• 单一同位素质量: 341.15509799
• SMILES: C1(Oc2c(CN3CCN(CC(=O)NCC)CC3)cccc2O1)(F)F
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C16H21F2N3O3/c1-2-19-14(22)11-21-8-6-20(7-9-21)10-12-4-3-5-13-15(12)24-16(17,18)23-13/h3-5H,2,6-11H2,1H3,(H,19,22)
• InChIKey: YGYFJEJUHBVWOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,2-difluoro-2H-1,3-benzodioxol-4-yl)methyl]piperazin-1-yl}-N-ethylacetamide
• IUPAC传统名: 2-{4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazin-1-yl}-N-ethylacetamide
• 别名: 2-{4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-1-piperazinyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 15.213462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8445121
• LogD (pH = 7.4): 1.9570694
• Log P: 2.0292647
• 摩尔折射率: 82.0397 cm^3
• 极化性: 32.427067 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 2.28
• LOG S: -3.64
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5