2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 499978
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)N1CCN(CC1)c1ccncc1)N(C)C
• InChI: InChI=1S/C20H26N4O/c1-16-5-4-6-17(15-16)19(22(2)3)20(25)24-13-11-23(12-14-24)18-7-9-21-10-8-18/h4-10,15,19H,11-14H2,1-3H3
• InChIKey: GROQYDPDICKKSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-yl)piperazin-1-yl]ethanone
• 别名: N,N-dimethyl-1-(3-methylphenyl)-2-oxo-2-[4-(4-pyridinyl)-1-piperazinyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.59633183
• LogD (pH = 7.4): 1.1446627
• Log P: 2.2789805
• 摩尔折射率: 101.4791 cm^3
• 极化性: 38.664272 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.75
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4