1-(4-{4-[2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carbonyl]piperazin-1-yl}phenyl)ethan-1-one

• ChemBase编号: 358715
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: c1(c(nc(c2c(C)cccc2)cc1)N(C)C)C(=O)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: O=C(c1ccc(nc1N(C)C)c1ccccc1C)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C27H30N4O2/c1-19-7-5-6-8-23(19)25-14-13-24(26(28-25)29(3)4)27(33)31-17-15-30(16-18-31)22-11-9-21(10-12-22)20(2)32/h5-14H,15-18H2,1-4H3
• InChIKey: GPKBULWGJDPVFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carbonyl]piperazin-1-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carbonyl]piperazin-1-yl}phenyl)ethanone
• 别名: 1-[4-(4-{[2-(dimethylamino)-6-(2-methylphenyl)-3-pyridinyl]carbonyl}-1-piperazinyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.563396
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5635095
• LogD (pH = 7.4): 4.5979934
• Log P: 4.5984516
• 摩尔折射率: 134.2718 cm^3
• 极化性: 50.92575 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.99
• LOG S: -6.05
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4