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

• ChemBase ID: 500999
• Molecular Formular: C19H23FN2O2
• Molecular Mass: 330.3965232
• Monoisotopic Mass: 330.17435621
• SMILES: c1(c(c(OC)ccc1)O)CN1CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C19H23FN2O2/c1-24-18-9-2-5-14(19(18)23)12-22-10-4-8-17(13-22)21-16-7-3-6-15(20)11-16/h2-3,5-7,9,11,17,21,23H,4,8,10,12-13H2,1H3
• InChIKey: SDYSNRLYTMXSSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.584709
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16415083
• LogD (pH = 7.4): 1.7675909
• Log P: 2.760057
• Molar Refractivity: 94.7552 cm^3
• Polarizability: 35.682114 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.76
• LOG S: -3.44
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4