3-fluoro-4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyridine

• ChemBase编号: 683297
• 分子式: C20H20F4N2O
• 平均质量: 380.3792128
• 单一同位素质量: 380.15117615
• SMILES: C(=O)(N1CC(CCc2c(C(F)(F)F)cccc2)CCC1)c1c(F)cncc1
• Canonical SMILES: Fc1cnccc1C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H20F4N2O/c21-18-12-25-10-9-16(18)19(27)26-11-3-4-14(13-26)7-8-15-5-1-2-6-17(15)20(22,23)24/h1-2,5-6,9-10,12,14H,3-4,7-8,11,13H2
• InChIKey: QTYDQWNDPUFZMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyridine
• IUPAC传统名: 3-fluoro-4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyridine
• 别名: 3-fluoro-4-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3123674
• LogD (pH = 7.4): 4.312396
• Log P: 4.3123965
• 摩尔折射率: 94.8736 cm^3
• 极化性: 34.72896 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.4
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5