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

• ChemBase编号: 858818
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N1CCN(CC1)C1CCOCC1)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N1CCN(CC1)C1CCOCC1)C
• InChI: InChI=1S/C20H31N3O2/c1-16-6-4-5-7-18(16)19(21(2)3)20(24)23-12-10-22(11-13-23)17-8-14-25-15-9-17/h4-7,17,19H,8-15H2,1-3H3
• InChIKey: JLBIGHNPKCFJNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-1-[4-(oxan-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-1-[4-(oxan-4-yl)piperazin-1-yl]ethanone
• 别名: N,N-dimethyl-1-(2-methylphenyl)-2-oxo-2-[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.284989
• LogD (pH = 7.4): 0.83064485
• Log P: 1.5667188
• 摩尔折射率: 101.613 cm^3
• 极化性: 39.527153 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.08
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4