2-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenol

• ChemBase编号: 790329
• 分子式: C22H29FN2O
• 平均质量: 356.4768632
• 单一同位素质量: 356.22639178
• SMILES: c1(CN(CC2CCN(CCc3ccc(F)cc3)CC2)C)c(O)cccc1
• Canonical SMILES: CN(Cc1ccccc1O)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN2O/c1-24(17-20-4-2-3-5-22(20)26)16-19-11-14-25(15-12-19)13-10-18-6-8-21(23)9-7-18/h2-9,19,26H,10-17H2,1H3
• InChIKey: IINWBUXLDMCKFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenol
• IUPAC传统名: 2-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenol
• 别名: 2-{[({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.804675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.138905
• LogD (pH = 7.4): 0.8753571
• Log P: 2.8276887
• 摩尔折射率: 106.4347 cm^3
• 极化性: 40.84291 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -3.29
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7