6-[4-({[2-fluoro-3-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 864433
• 分子式: C19H18F4N4
• 平均质量: 378.3666328
• 单一同位素质量: 378.14675948
• SMILES: c1(C(F)(F)F)c(c(CNC2CCN(c3ncc(C#N)cc3)CC2)ccc1)F
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)NCc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C19H18F4N4/c20-18-14(2-1-3-16(18)19(21,22)23)12-25-15-6-8-27(9-7-15)17-5-4-13(10-24)11-26-17/h1-5,11,15,25H,6-9,12H2
• InChIKey: ZOBYMRPCUSWMMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-({[2-fluoro-3-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[4-({[2-fluoro-3-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• 别名: 6-(4-{[2-fluoro-3-(trifluoromethyl)benzyl]amino}piperidin-1-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7106275
• LogD (pH = 7.4): 2.2446883
• Log P: 3.7029526
• 摩尔折射率: 95.3239 cm^3
• 极化性: 34.600895 Å^3
• 极化表面积: 51.95 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: 1
• Log P: 3.5
• LOG S: -4.21
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 5