3-[2-(4-fluorophenyl)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 615249
• 分子式: C19H17FN2O
• 平均质量: 308.3494832
• 单一同位素质量: 308.13249139
• SMILES: N1(C(=O)c2cc(C#N)ccc2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C19H17FN2O/c20-17-9-7-15(8-10-17)18-6-1-2-11-22(18)19(23)16-5-3-4-14(12-16)13-21/h3-5,7-10,12,18H,1-2,6,11H2
• InChIKey: QOKVNZCNSTUPHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-[2-(4-fluorophenyl)piperidine-1-carbonyl]benzonitrile
• 别名: 3-{[2-(4-fluorophenyl)-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): 3.9046426
• LogD (pH = 7.4): 3.9046426
• Log P: 3.9046426
• 摩尔折射率: 87.2926 cm^3
• 极化性: 32.71125 Å^3
• 极化表面积: 44.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.0
• 极化表面积: 44.1 Å^2
• 可自由旋转的化学键: 2