4-[(4-fluorophenyl)methyl]-1-(oxolan-3-ylmethyl)piperidine

• ChemBase编号: 571034
• 分子式: C17H24FNO
• 平均质量: 277.3769632
• 单一同位素质量: 277.18419261
• SMILES: N1(CC2COCC2)CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C17H24FNO/c18-17-3-1-14(2-4-17)11-15-5-8-19(9-6-15)12-16-7-10-20-13-16/h1-4,15-16H,5-13H2
• InChIKey: DTYNLAXJGGGAOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(oxolan-3-ylmethyl)piperidine
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-(oxolan-3-ylmethyl)piperidine
• 别名: 4-(4-fluorobenzyl)-1-(tetrahydro-3-furanylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.40320593
• LogD (pH = 7.4): 0.40005293
• Log P: 3.0674043
• 摩尔折射率: 80.1848 cm^3
• 极化性: 30.917223 Å^3
• 极化表面积: 12.47 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: 3.36
• LOG S: -3.08
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4