N-[4-(4-{[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide

• ChemBase编号: 845328
• 分子式: C23H23F3N6O
• 平均质量: 456.4635296
• 单一同位素质量: 456.18854405
• SMILES: C(C(F)(F)F)(NC1CCN(c2ccc(NC(=O)c3nccnc3)cc2)CC1)c1ncccc1
• Canonical SMILES: O=C(c1nccnc1)Nc1ccc(cc1)N1CCC(CC1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C23H23F3N6O/c24-23(25,26)21(19-3-1-2-10-28-19)30-17-8-13-32(14-9-17)18-6-4-16(5-7-18)31-22(33)20-15-27-11-12-29-20/h1-7,10-12,15,17,21,30H,8-9,13-14H2,(H,31,33)
• InChIKey: CDQQBYZUWCNWDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• IUPAC传统名: N-[4-(4-{[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• 别名: N-[4-(4-{[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]amino}-1-piperidinyl)phenyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.156689
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4761767
• LogD (pH = 7.4): 2.522145
• Log P: 2.5227633
• 摩尔折射率: 118.6196 cm^3
• 极化性: 43.880386 Å^3
• 极化表面积: 83.04 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: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -5.24
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6