1-(1-{6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase ID: 835369
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(C(=O)c2cnc(c3c(CO)cccc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: OCc1ccccc1c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C23H28N2O3/c1-16(2)12-22(27)18-7-5-11-25(14-18)23(28)17-9-10-21(24-13-17)20-8-4-3-6-19(20)15-26/h3-4,6,8-10,13,16,18,26H,5,7,11-12,14-15H2,1-2H3
• InChIKey: XYECOPVZAZEJPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• IUPAC Traditional name: 1-(1-{6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• Synonyms: 1-[1-({6-[2-(hydroxymethyl)phenyl]pyridin-3-yl}carbonyl)piperidin-3-yl]-3-methylbutan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.086353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3095143
• LogD (pH = 7.4): 3.3100522
• Log P: 3.310059
• Molar Refractivity: 109.9085 cm^3
• Polarizability: 43.434795 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -3.21
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 6