4-{[({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-2,6-dimethylphenol

• ChemBase编号: 324817
• 分子式: C24H33FN2O
• 平均质量: 384.5300232
• 单一同位素质量: 384.25769191
• SMILES: c1(c(cc(cc1C)CN(CC1CCN(CCc2c(F)cccc2)CC1)C)C)O
• Canonical SMILES: CN(Cc1cc(C)c(c(c1)C)O)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C24H33FN2O/c1-18-14-21(15-19(2)24(18)28)17-26(3)16-20-8-11-27(12-9-20)13-10-22-6-4-5-7-23(22)25/h4-7,14-15,20,28H,8-13,16-17H2,1-3H3
• InChIKey: DVSINTNRIDUXCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-2,6-dimethylphenol
• IUPAC传统名: 4-{[({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-2,6-dimethylphenol
• 别名: 4-{[({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.379181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2396971
• LogD (pH = 7.4): 1.5093453
• Log P: 4.8332434
• 摩尔折射率: 116.5171 cm^3
• 极化性: 44.37774 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: 4.95
• LOG S: -4.97
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7