1-{4-[(4-fluoropiperidin-1-yl)methyl]phenoxy}-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase ID: 693149
• Molecular Formular: C24H31FN2O2
• Molecular Mass: 398.5135432
• Monoisotopic Mass: 398.23695646
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(CN2CCC(CC2)F)cc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccc(cc1)CN1CCC(CC1)F
• InChI: InChI=1S/C24H31FN2O2/c25-22-10-13-26(14-11-22)15-19-5-7-24(8-6-19)29-18-23(28)17-27-12-9-20-3-1-2-4-21(20)16-27/h1-8,22-23,28H,9-18H2
• InChIKey: GRTYHVFBFYVOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-fluoropiperidin-1-yl)methyl]phenoxy}-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-{4-[(4-fluoropiperidin-1-yl)methyl]phenoxy}propan-2-ol
• Synonyms: 1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{4-[(4-fluoropiperidin-1-yl)methyl]phenoxy}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2962427
• LogD (pH = 7.4): 1.2397913
• Log P: 3.118794
• Molar Refractivity: 114.9999 cm^3
• Polarizability: 44.505543 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.71
• LOG S: -4.27
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7