[2-ethoxy-5-({3-[(4-fluorophenyl)amino]piperidin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 778066
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: N1(Cc2cc(c(cc2)OCC)CO)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN2O2/c1-2-26-21-10-5-16(12-17(21)15-25)13-24-11-3-4-20(14-24)23-19-8-6-18(22)7-9-19/h5-10,12,20,23,25H,2-4,11,13-15H2,1H3
• InChIKey: XJWBYJYGRDTMLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47536895
• LogD (pH = 7.4): 2.2445138
• Log P: 3.2291949
• 摩尔折射率: 104.3388 cm^3
• 极化性: 39.37008 Å^3
• 极化表面积: 44.73 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: 2
• Log P: 4.04
• LOG S: -4.16
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5