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

• ChemBase编号: 677014
• 分子式: C23H31FN2O2
• 平均质量: 386.5028432
• 单一同位素质量: 386.23695646
• SMILES: c1(CN(CC2CCN(CCc3cc(F)ccc3)CC2)C)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN(CC1CCN(CC1)CCc1cccc(c1)F)C)O
• InChI: InChI=1S/C23H31FN2O2/c1-25(17-21-22(27)7-4-8-23(21)28-2)16-19-10-13-26(14-11-19)12-9-18-5-3-6-20(24)15-18/h3-8,15,19,27H,9-14,16-17H2,1-2H3
• InChIKey: CBZFNRHYODWMPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.039722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0342991
• LogD (pH = 7.4): 1.125992
• Log P: 2.9049563
• 摩尔折射率: 112.8979 cm^3
• 极化性: 43.35342 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -3.29
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7