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

• ChemBase ID: 355215
• Molecular Formular: C23H31FN2O
• Molecular Mass: 370.5034432
• Monoisotopic Mass: 370.24204184
• SMILES: N1(CC(CN(Cc2ccc(cc2)O)CC)CCC1)CCc1cc(F)ccc1
• Canonical SMILES: CCN(Cc1ccc(cc1)O)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H31FN2O/c1-2-25(16-20-8-10-23(27)11-9-20)17-21-6-4-13-26(18-21)14-12-19-5-3-7-22(24)15-19/h3,5,7-11,15,21,27H,2,4,6,12-14,16-18H2,1H3
• InChIKey: NQLJNIURVHLKPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.0623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.614209
• LogD (pH = 7.4): 1.9449319
• Log P: 3.663054
• Molar Refractivity: 111.0845 cm^3
• Polarizability: 42.687244 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.58
• LOG S: -3.61
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7