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

• ChemBase ID: 816451
• Molecular Formular: C22H30N2O
• Molecular Mass: 338.4864
• Monoisotopic Mass: 338.23581359
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CCC(CC1)c1ccncc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCC(CC1)c1ccncc1)(O)C
• InChI: InChI=1S/C22H30N2O/c1-22(2,25)12-7-18-3-5-19(6-4-18)17-24-15-10-21(11-16-24)20-8-13-23-14-9-20/h3-6,8-9,13-14,21,25H,7,10-12,15-17H2,1-2H3
• InChIKey: WVMVKRKRMBEVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26128066
• LogD (pH = 7.4): 1.9170002
• Log P: 3.6311913
• Molar Refractivity: 104.4583 cm^3
• Polarizability: 40.578148 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: 2.7
• LOG S: -1.67
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 6