4-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-2,6-dimethoxyphenol

• ChemBase编号: 335363
• 分子式: C24H33FN2O3
• 平均质量: 416.5288232
• 单一同位素质量: 416.24752115
• SMILES: c1(c(cc(cc1OC)CN(CC1CCN(CCc2cc(F)ccc2)CC1)C)OC)O
• Canonical SMILES: COc1cc(CN(CC2CCN(CC2)CCc2cccc(c2)F)C)cc(c1O)OC
• InChI: InChI=1S/C24H33FN2O3/c1-26(17-20-14-22(29-2)24(28)23(15-20)30-3)16-19-8-11-27(12-9-19)10-7-18-5-4-6-21(25)13-18/h4-6,13-15,19,28H,7-12,16-17H2,1-3H3
• InChIKey: IVQDVNNWMNDBCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-2,6-dimethoxyphenol
• IUPAC传统名: 4-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-2,6-dimethoxyphenol
• 别名: 4-{[({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 8.961666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1839004
• LogD (pH = 7.4): 0.9931232
• Log P: 3.1039343
• 摩尔折射率: 119.3611 cm^3
• 极化性: 45.874016 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -3.39
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7