2-ethoxy-6-({3-[(4-fluorophenyl)amino]piperidin-1-yl}methyl)phenol

• ChemBase编号: 637132
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: c1(c(c(OCC)ccc1)O)CN1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN2O2/c1-2-25-19-7-3-5-15(20(19)24)13-23-12-4-6-18(14-23)22-17-10-8-16(21)9-11-17/h3,5,7-11,18,22,24H,2,4,6,12-14H2,1H3
• InChIKey: QIYHVJLTZJMTPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.589377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50579894
• LogD (pH = 7.4): 2.0963228
• Log P: 3.0939624
• 摩尔折射率: 99.5038 cm^3
• 极化性: 37.521843 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.29
• LOG S: -4.05
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4