5-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-2-methoxyphenol

• ChemBase编号: 596345
• 分子式: C23H31FN2O2
• 平均质量: 386.5028432
• 单一同位素质量: 386.23695646
• SMILES: N1(CCc2cc(F)ccc2)CCC(CN(Cc2cc(c(cc2)OC)O)C)CC1
• Canonical SMILES: COc1ccc(cc1O)CN(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C23H31FN2O2/c1-25(17-20-6-7-23(28-2)22(27)15-20)16-19-9-12-26(13-10-19)11-8-18-4-3-5-21(24)14-18/h3-7,14-15,19,27H,8-13,16-17H2,1-2H3
• InChIKey: CMLATOZLOCIBHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-2-methoxyphenol
• IUPAC传统名: 5-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-2-methoxyphenol
• 别名: 5-{[({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 10.061521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2725837
• LogD (pH = 7.4): 0.9026281
• Log P: 3.594762
• 摩尔折射率: 112.8979 cm^3
• 极化性: 43.354458 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: 3.9
• LOG S: -3.32
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7