2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyrazine

• ChemBase编号: 715875
• 分子式: C19H20F3N3O
• 平均质量: 363.3768096
• 单一同位素质量: 363.15584694
• SMILES: N1(C(=O)c2nccnc2)CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: O=C(c1cnccn1)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O/c20-19(21,22)16-6-2-1-5-15(16)8-7-14-4-3-11-25(13-14)18(26)17-12-23-9-10-24-17/h1-2,5-6,9-10,12,14H,3-4,7-8,11,13H2
• InChIKey: RCZWHONZTWZDHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyrazine
• 别名: 2-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3378723
• LogD (pH = 7.4): 3.3378725
• Log P: 3.3378725
• 摩尔折射率: 92.1283 cm^3
• 极化性: 34.118153 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 3.09
• LOG S: -4.81
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4