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

• ChemBase ID: 660206
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: C(=O)(C1CN(Cc2ccc(CCC(O)(C)C)cc2)CCC1)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)C1CCCN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H30N2O2/c1-23(2,27)12-11-18-7-9-19(10-8-18)16-25-14-4-6-21(17-25)22(26)20-5-3-13-24-15-20/h3,5,7-10,13,15,21,27H,4,6,11-12,14,16-17H2,1-2H3
• InChIKey: DHZZWFXGGMJFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC Traditional name: 2-methyl-4-(4-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• Synonyms: {1-[4-(3-hydroxy-3-methylbutyl)benzyl]-3-piperidinyl}(3-pyridinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7377608
• LogD (pH = 7.4): 2.514465
• Log P: 3.343259
• Molar Refractivity: 109.7177 cm^3
• Polarizability: 42.526936 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -3.33
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 7