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

• ChemBase ID: 489955
• Molecular Formular: C23H32N2O2
• Molecular Mass: 368.51238
• Monoisotopic Mass: 368.24637827
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CC(OCc2ncccc2)CCC1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCCC(C1)OCc1ccccn1)(O)C
• InChI: InChI=1S/C23H32N2O2/c1-23(2,26)13-12-19-8-10-20(11-9-19)16-25-15-5-7-22(17-25)27-18-21-6-3-4-14-24-21/h3-4,6,8-11,14,22,26H,5,7,12-13,15-18H2,1-2H3
• InChIKey: QGOMCDXXUCAVTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC Traditional name: 2-methyl-4-(4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}phenyl)butan-2-ol
• Synonyms: 2-methyl-4-(4-{[3-(2-pyridinylmethoxy)-1-piperidinyl]methyl}phenyl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6516147
• LogD (pH = 7.4): 2.394712
• Log P: 3.584536
• Molar Refractivity: 110.0178 cm^3
• Polarizability: 43.165806 Å^3
• Polar Surface Area: 45.59 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: 2.83
• LOG S: -2.0
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 8