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

• ChemBase ID: 637132
• Molecular Formular: C20H25FN2O2
• Molecular Mass: 344.4231032
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-6-({3-[(4-fluorophenyl)amino]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 2-ethoxy-6-({3-[(4-fluorophenyl)amino]piperidin-1-yl}methyl)phenol
• Synonyms: 2-ethoxy-6-({3-[(4-fluorophenyl)amino]-1-piperidinyl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.589377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.50579894
• LogD (pH = 7.4): 2.0963228
• Log P: 3.0939624
• Molar Refractivity: 99.5038 cm^3
• Polarizability: 37.521843 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.29
• LOG S: -4.05
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4