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

• ChemBase编号: 496593
• 分子式: C19H19F3N4
• 平均质量: 360.3761696
• 单一同位素质量: 360.15618129
• SMILES: C(c1cc(CNC2CCN(c3nccc(C#N)c3)CC2)ccc1)(F)(F)F
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N4/c20-19(21,22)16-3-1-2-15(10-16)13-25-17-5-8-26(9-6-17)18-11-14(12-23)4-7-24-18/h1-4,7,10-11,17,25H,5-6,8-9,13H2
• InChIKey: VVCKRVWRTINPAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3772221
• LogD (pH = 7.4): 1.4158942
• Log P: 3.5602508
• 摩尔折射率: 95.1075 cm^3
• 极化性: 34.82984 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: 2.9
• LOG S: -3.56
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 5