1-[4-({[2-(2-fluorophenyl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 334347
• Molecular Formular: C23H31FN2O2
• Molecular Mass: 386.5028432
• Monoisotopic Mass: 386.23695646
• SMILES: N1(CC(COc2ccc(cc2)CNCCc2c(F)cccc2)O)CCCCC1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CNCCc1ccccc1F
• InChI: InChI=1S/C23H31FN2O2/c24-23-7-3-2-6-20(23)12-13-25-16-19-8-10-22(11-9-19)28-18-21(27)17-26-14-4-1-5-15-26/h2-3,6-11,21,25,27H,1,4-5,12-18H2
• InChIKey: UEPUESIGVKPOIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[2-(2-fluorophenyl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[4-({[2-(2-fluorophenyl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-[4-({[2-(2-fluorophenyl)ethyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079142
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5124805
• LogD (pH = 7.4): 0.20721245
• Log P: 3.7684352
• Molar Refractivity: 111.4768 cm^3
• Polarizability: 43.36986 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.15
• LOG S: -3.63
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 10