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

• ChemBase编号: 709016
• 分子式: C22H28FNO2
• 平均质量: 357.4616232
• 单一同位素质量: 357.21040736
• SMILES: N1(Cc2c(OCCO)cccc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H28FNO2/c23-21-11-9-18(10-12-21)7-8-19-4-3-13-24(16-19)17-20-5-1-2-6-22(20)26-15-14-25/h1-2,5-6,9-12,19,25H,3-4,7-8,13-17H2
• InChIKey: YQMJVWLCHJPSSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2487762
• LogD (pH = 7.4): 2.8438933
• Log P: 4.4478517
• 摩尔折射率: 103.4832 cm^3
• 极化性: 40.000164 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.22
• LOG S: -4.4
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8