{1-[({[4-(difluoromethoxy)phenyl]methyl}(methyl)amino)methyl]cyclopentyl}methanol

• ChemBase ID: 559498
• Molecular Formular: C16H23F2NO2
• Molecular Mass: 299.3561264
• Monoisotopic Mass: 299.16968542
• SMILES: C(Oc1ccc(CN(CC2(CO)CCCC2)C)cc1)(F)F
• Canonical SMILES: OCC1(CCCC1)CN(Cc1ccc(cc1)OC(F)F)C
• InChI: InChI=1S/C16H23F2NO2/c1-19(11-16(12-20)8-2-3-9-16)10-13-4-6-14(7-5-13)21-15(17)18/h4-7,15,20H,2-3,8-12H2,1H3
• InChIKey: XTUNBRWXFNDGAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[({[4-(difluoromethoxy)phenyl]methyl}(methyl)amino)methyl]cyclopentyl}methanol
• IUPAC Traditional name: {1-[({[4-(difluoromethoxy)phenyl]methyl}(methyl)amino)methyl]cyclopentyl}methanol
• Synonyms: (1-{[[4-(difluoromethoxy)benzyl](methyl)amino]methyl}cyclopentyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.07134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26966092
• LogD (pH = 7.4): 1.8807076
• Log P: 3.4506738
• Molar Refractivity: 78.3896 cm^3
• Polarizability: 30.26031 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -2.88
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7