2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}benzonitrile

• ChemBase编号: 422586
• 分子式: C21H20F2N2O
• 平均质量: 354.3931064
• 单一同位素质量: 354.15436971
• SMILES: C(=O)(N1CC(CCc2cc(c(cc2)F)F)CCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H20F2N2O/c22-19-10-9-15(12-20(19)23)7-8-16-4-3-11-25(14-16)21(26)18-6-2-1-5-17(18)13-24/h1-2,5-6,9-10,12,16H,3-4,7-8,11,14H2
• InChIKey: NJYNPTBRNXITEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}benzonitrile
• IUPAC传统名: 2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}benzonitrile
• 别名: 2-({3-[2-(3,4-difluorophenyl)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): 4.6510186
• LogD (pH = 7.4): 4.6510186
• Log P: 4.6510186
• 摩尔折射率: 96.9948 cm^3
• 极化性: 36.00647 Å^3
• 极化表面积: 44.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.72
• 极化表面积: 44.1 Å^2
• 可自由旋转的化学键: 4