2-methyl-4-(4-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase ID: 561977
• Molecular Formular: C20H26N2O
• Molecular Mass: 310.43324
• Monoisotopic Mass: 310.20451346
• SMILES: N1(CC(C1)c1cnccc1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CC(C1)c1cccnc1)(O)C
• InChI: InChI=1S/C20H26N2O/c1-20(2,23)10-9-16-5-7-17(8-6-16)13-22-14-19(15-22)18-4-3-11-21-12-18/h3-8,11-12,19,23H,9-10,13-15H2,1-2H3
• InChIKey: MYEPPRQDDAAGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC Traditional name: 2-methyl-4-(4-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}phenyl)butan-2-ol
• Synonyms: 2-methyl-4-(4-{[3-(3-pyridinyl)-1-azetidinyl]methyl}phenyl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16816804
• LogD (pH = 7.4): 1.9503688
• Log P: 2.8615644
• Molar Refractivity: 95.0805 cm^3
• Polarizability: 36.88611 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -0.97
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 6