1-[cyclohexyl(methyl)amino]-3-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}propan-2-ol

• ChemBase ID: 728860
• Molecular Formular: C22H34F2N2O2
• Molecular Mass: 396.5143664
• Monoisotopic Mass: 396.25883478
• SMILES: C1(CCN(Cc2cc(OCC(CN(C3CCCCC3)C)O)ccc2)CC1)(F)F
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C22H34F2N2O2/c1-25(19-7-3-2-4-8-19)16-20(27)17-28-21-9-5-6-18(14-21)15-26-12-10-22(23,24)11-13-26/h5-6,9,14,19-20,27H,2-4,7-8,10-13,15-17H2,1H3
• InChIKey: AEFWPCVLDDHPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}propan-2-ol
• Synonyms: 1-[cyclohexyl(methyl)amino]-3-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6852896
• LogD (pH = 7.4): 1.1407353
• Log P: 4.0142756
• Molar Refractivity: 107.6623 cm^3
• Polarizability: 42.071346 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -3.52
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8