N-{4-[4-({[2-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]phenyl}pyrazine-2-carboxamide

• ChemBase编号: 480847
• 分子式: C24H24F3N5O
• 平均质量: 455.4754696
• 单一同位素质量: 455.19329507
• SMILES: C(c1c(CNC2CCN(c3ccc(NC(=O)c4nccnc4)cc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(c1cnccn1)Nc1ccc(cc1)N1CCC(CC1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H24F3N5O/c25-24(26,27)21-4-2-1-3-17(21)15-30-18-9-13-32(14-10-18)20-7-5-19(6-8-20)31-23(33)22-16-28-11-12-29-22/h1-8,11-12,16,18,30H,9-10,13-15H2,(H,31,33)
• InChIKey: VTKKKYRNUIDGLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-({[2-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]phenyl}pyrazine-2-carboxamide
• IUPAC传统名: N-{4-[4-({[2-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]phenyl}pyrazine-2-carboxamide
• 别名: N-[4-(4-{[2-(trifluoromethyl)benzyl]amino}-1-piperidinyl)phenyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.157701
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18892539
• LogD (pH = 7.4): 1.2746767
• Log P: 3.3697598
• 摩尔折射率: 122.077 cm^3
• 极化性: 44.717583 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.89
• LOG S: -5.54
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6