[5-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-2-ethoxyphenyl]methanol

• ChemBase编号: 409267
• 分子式: C21H26F2N2O2
• 平均质量: 376.4401464
• 单一同位素质量: 376.19623452
• SMILES: N1(Cc2cc(c(cc2)OCC)CO)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H26F2N2O2/c1-2-27-21-8-5-15(10-16(21)14-26)12-25-9-3-4-18(13-25)24-17-6-7-19(22)20(23)11-17/h5-8,10-11,18,24,26H,2-4,9,12-14H2,1H3
• InChIKey: JBKRUOWPFLAAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-2-ethoxyphenyl]methanol
• IUPAC传统名: [5-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-2-ethoxyphenyl]methanol
• 别名: [5-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}methyl)-2-ethoxyphenyl]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): 0.75281477
• LogD (pH = 7.4): 2.5268433
• Log P: 3.371897
• 摩尔折射率: 104.5552 cm^3
• 极化性: 39.048737 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: 4.21
• LOG S: -4.48
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5