2-(dimethylamino)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(3-methylphenyl)ethan-1-one

• ChemBase编号: 558702
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)N1CCN(CC1)c1cc(C)nc(c1)C)N(C)C
• InChI: InChI=1S/C22H30N4O/c1-16-7-6-8-19(13-16)21(24(4)5)22(27)26-11-9-25(10-12-26)20-14-17(2)23-18(3)15-20/h6-8,13-15,21H,9-12H2,1-5H3
• InChIKey: DODGMVKPXOUMSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
• 别名: 2-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-N,N-dimethyl-1-(3-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2620646
• LogD (pH = 7.4): 0.62995136
• Log P: 2.5417209
• 摩尔折射率: 110.6621 cm^3
• 极化性: 42.197124 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: 3.36
• LOG S: -4.74
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4