6-{4-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 517636
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: C(=O)(N1CCN(c2ncc(C#N)cc2)CC1)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C21H25N5O/c1-16-6-4-5-7-18(16)20(24(2)3)21(27)26-12-10-25(11-13-26)19-9-8-17(14-22)15-23-19/h4-9,15,20H,10-13H2,1-3H3
• InChIKey: VHFZWLRZSNFMPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-{4-[(dimethylamino)(2-methylphenyl)acetyl]-1-piperazinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78572637
• LogD (pH = 7.4): 2.402628
• Log P: 2.7295341
• 摩尔折射率: 107.5142 cm^3
• 极化性: 40.4945 Å^3
• 极化表面积: 63.47 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: 2.73
• LOG S: -4.45
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 4