2-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 669429
• 分子式: C23H28FN5
• 平均质量: 393.5003232
• 单一同位素质量: 393.23287414
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C23H28FN5/c1-17-14-18(2)26-23(22(17)15-25)29-9-3-4-21(16-29)28-12-10-27(11-13-28)20-7-5-19(24)6-8-20/h5-8,14,21H,3-4,9-13,16H2,1-2H3
• InChIKey: ZIFJCCSIOHGFQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-{3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.014908
• LogD (pH = 7.4): 3.7553723
• Log P: 4.3241134
• 摩尔折射率: 115.9928 cm^3
• 极化性: 42.959442 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.71
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3