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

• ChemBase编号: 388500
• 分子式: C19H26FNO2
• 平均质量: 319.4136432
• 单一同位素质量: 319.1947573
• SMILES: N1(C(=O)C2CCOCC2)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)C1CCOCC1
• InChI: InChI=1S/C19H26FNO2/c20-18-5-1-3-15(13-18)6-7-16-4-2-10-21(14-16)19(22)17-8-11-23-12-9-17/h1,3,5,13,16-17H,2,4,6-12,14H2
• InChIKey: ILPZSYFDAFUJDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-fluorophenyl)ethyl]-1-(oxane-4-carbonyl)piperidine
• IUPAC传统名: 3-[2-(3-fluorophenyl)ethyl]-1-(oxane-4-carbonyl)piperidine
• 别名: 3-[2-(3-fluorophenyl)ethyl]-1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2190504
• LogD (pH = 7.4): 3.2190518
• Log P: 3.2190518
• 摩尔折射率: 89.137 cm^3
• 极化性: 34.29425 Å^3
• 极化表面积: 29.54 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: 2.22
• LOG S: -3.81
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4