N-[2-(pyrazin-2-yl)ethyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

• ChemBase编号: 864521
• 分子式: C17H20F3N5
• 平均质量: 351.3694096
• 单一同位素质量: 351.16708033
• SMILES: C(c1cnc(N2CCC(CC2)NCCc2nccnc2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCC(CC1)NCCc1cnccn1)(F)F
• InChI: InChI=1S/C17H20F3N5/c18-17(19,20)13-1-2-16(24-11-13)25-9-4-14(5-10-25)22-6-3-15-12-21-7-8-23-15/h1-2,7-8,11-12,14,22H,3-6,9-10H2
• InChIKey: CQSJVNFZWCKCLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrazin-2-yl)ethyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• IUPAC传统名: N-[2-(pyrazin-2-yl)ethyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• 别名: N-(2-pyrazin-2-ylethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8025526
• LogD (pH = 7.4): -0.67244136
• Log P: 1.5872943
• 摩尔折射率: 89.2493 cm^3
• 极化性: 33.039482 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.35
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6