{3-[(2,4-difluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidin-3-yl}methanol

• ChemBase ID: 757561
• Molecular Formular: C19H22F2N2O
• Molecular Mass: 332.3875864
• Monoisotopic Mass: 332.17001977
• SMILES: N1(CC(Cc2c(cc(cc2)F)F)(CO)CCC1)Cc1ccncc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccncc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H22F2N2O/c20-17-3-2-16(18(21)10-17)11-19(14-24)6-1-9-23(13-19)12-15-4-7-22-8-5-15/h2-5,7-8,10,24H,1,6,9,11-14H2
• InChIKey: QLMOIBKYRHTGER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2,4-difluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(2,4-difluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidin-3-yl}methanol
• Synonyms: [3-(2,4-difluorobenzyl)-1-(4-pyridinylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46998674
• LogD (pH = 7.4): 2.2273903
• Log P: 2.8733153
• Molar Refractivity: 90.359 cm^3
• Polarizability: 34.41793 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -2.42
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5