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

• ChemBase ID: 499877
• Molecular Formular: C24H33FN2O2
• Molecular Mass: 400.5294232
• Monoisotopic Mass: 400.25260653
• SMILES: N1(Cc2ccc(OCC(CN(C)C)O)cc2)CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: OC(CN(C)C)COc1ccc(cc1)CN1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H33FN2O2/c1-26(2)17-23(28)18-29-24-9-5-21(6-10-24)16-27-13-11-20(12-14-27)15-19-3-7-22(25)8-4-19/h3-10,20,23,28H,11-18H2,1-2H3
• InChIKey: UGRASIXFNMMXRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.080272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.175525
• LogD (pH = 7.4): 1.1616198
• Log P: 4.003741
• Molar Refractivity: 116.6485 cm^3
• Polarizability: 45.211353 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.44
• LOG S: -3.56
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8