1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-5-phenylpentan-1-one

• ChemBase ID: 725711
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: N1(C(=O)CCCCc2ccccc2)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-18-11-12-20(23-17-18)22(26)13-15-24(16-14-22)21(25)10-6-5-9-19-7-3-2-4-8-19/h2-4,7-8,11-12,17,26H,5-6,9-10,13-16H2,1H3
• InChIKey: VFTDKLMLMCLGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-5-phenylpentan-1-one
• IUPAC Traditional name: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-5-phenylpentan-1-one
• Synonyms: 4-(5-methylpyridin-2-yl)-1-(5-phenylpentanoyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.397594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1144202
• LogD (pH = 7.4): 3.231277
• Log P: 3.2330103
• Molar Refractivity: 103.523 cm^3
• Polarizability: 40.22714 Å^3
• Polar Surface Area: 53.43 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: 3.04
• LOG S: -4.37
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6