2-[3-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase ID: 639731
• Molecular Formular: C20H24F2N2O2
• Molecular Mass: 362.4135664
• Monoisotopic Mass: 362.18058446
• SMILES: N1(Cc2cc(OCCO)ccc2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H24F2N2O2/c21-19-7-6-16(12-20(19)22)23-17-4-2-8-24(14-17)13-15-3-1-5-18(11-15)26-10-9-25/h1,3,5-7,11-12,17,23,25H,2,4,8-10,13-14H2
• InChIKey: HOPAWNUMPOGQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[3-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)phenoxy]ethanol
• Synonyms: 2-[3-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}methyl)phenoxy]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32884425
• LogD (pH = 7.4): 2.0969932
• Log P: 3.0923367
• Molar Refractivity: 99.283 cm^3
• Polarizability: 37.220196 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.85
• LOG S: -3.93
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 7