3-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}propan-1-ol

• ChemBase编号: 822316
• 分子式: C16H24FNO
• 平均质量: 265.3662632
• 单一同位素质量: 265.18419261
• SMILES: N1(CC(CCc2ccc(F)cc2)CCC1)CCCO
• Canonical SMILES: OCCCN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C16H24FNO/c17-16-8-6-14(7-9-16)4-5-15-3-1-10-18(13-15)11-2-12-19/h6-9,15,19H,1-5,10-13H2
• InChIKey: VYNBPOKKDRISCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}propan-1-ol
• IUPAC传统名: 3-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}propan-1-ol
• 别名: 3-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-1-propanol

理论计算性质

JChem

• Acid pKa: 15.933373
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.48954755
• LogD (pH = 7.4): 0.6160295
• Log P: 2.9410093
• 摩尔折射率: 77.2728 cm^3
• 极化性: 29.73157 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.67
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6