2-(dimethylamino)-1-[4-(4-methoxybutyl)piperazin-1-yl]-2-(2-methylphenyl)ethan-1-one

• ChemBase编号: 785240
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(N1CCN(CC1)CCCCOC)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: COCCCCN1CCN(CC1)C(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C20H33N3O2/c1-17-9-5-6-10-18(17)19(21(2)3)20(24)23-14-12-22(13-15-23)11-7-8-16-25-4/h5-6,9-10,19H,7-8,11-16H2,1-4H3
• InChIKey: SYGZGZGNHMQJOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-(4-methoxybutyl)piperazin-1-yl]-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-(4-methoxybutyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
• 别名: 2-[4-(4-methoxybutyl)-1-piperazinyl]-N,N-dimethyl-1-(2-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4604958
• LogD (pH = 7.4): 1.5499686
• Log P: 2.1358795
• 摩尔折射率: 103.691 cm^3
• 极化性: 40.259087 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: 2.64
• LOG S: -3.99
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8