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

• ChemBase编号: 502479
• 分子式: C22H21F3N2O
• 平均质量: 386.4101496
• 单一同位素质量: 386.16059796
• SMILES: C(=O)(N1CC(CCc2cc(C(F)(F)F)ccc2)CCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H21F3N2O/c23-22(24,25)19-8-3-5-16(13-19)10-11-17-6-4-12-27(15-17)21(28)20-9-2-1-7-18(20)14-26/h1-3,5,7-9,13,17H,4,6,10-12,15H2
• InChIKey: MWOHJXIRJCVSQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.243463
• LogD (pH = 7.4): 5.243463
• Log P: 5.243463
• 摩尔折射率: 102.5357 cm^3
• 极化性: 37.657974 Å^3
• 极化表面积: 44.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.43
• 极化表面积: 44.1 Å^2
• 可自由旋转的化学键: 5