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

• ChemBase编号: 713484
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: C(=O)(N1CCN(c2ncc(C#N)cc2)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C20H22FN5O/c1-24(2)19(16-4-3-5-17(21)12-16)20(27)26-10-8-25(9-11-26)18-7-6-15(13-22)14-23-18/h3-7,12,14,19H,8-11H2,1-2H3
• InChIKey: GOXVPFGVQQMVLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-{4-[(dimethylamino)(3-fluorophenyl)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): 0.8936216
• LogD (pH = 7.4): 2.226031
• Log P: 2.3588147
• 摩尔折射率: 102.6894 cm^3
• 极化性: 38.396233 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: 2.32
• LOG S: -4.12
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 4