N-[3-(3,4-dimethylphenoxy)propyl]-2-(4-ethylpiperazin-1-yl)-N-methylacetamide

• ChemBase编号: 525890
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(CN1CCN(CC1)CC)N(CCCOc1cc(c(cc1)C)C)C
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N(CCCOc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H33N3O2/c1-5-22-10-12-23(13-11-22)16-20(24)21(4)9-6-14-25-19-8-7-17(2)18(3)15-19/h7-8,15H,5-6,9-14,16H2,1-4H3
• InChIKey: FOIGCEZTAGGMRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,4-dimethylphenoxy)propyl]-2-(4-ethylpiperazin-1-yl)-N-methylacetamide
• IUPAC传统名: N-[3-(3,4-dimethylphenoxy)propyl]-2-(4-ethylpiperazin-1-yl)-N-methylacetamide
• 别名: N-[3-(3,4-dimethylphenoxy)propyl]-2-(4-ethylpiperazin-1-yl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13409056
• LogD (pH = 7.4): 1.6172656
• Log P: 2.243342
• 摩尔折射率: 103.987 cm^3
• 极化性: 40.169453 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.4
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8