3-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}pyridine

• ChemBase ID: 427851
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: c1(C(=O)C2CN(Cc3cnccc3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C21H26N2O2/c1-15-10-19(11-16(2)21(15)25-3)20(24)18-7-5-9-23(14-18)13-17-6-4-8-22-12-17/h4,6,8,10-12,18H,5,7,9,13-14H2,1-3H3
• InChIKey: XAMJTDVBOLHIDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}pyridine
• IUPAC Traditional name: 3-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}pyridine
• Synonyms: (4-methoxy-3,5-dimethylphenyl)[1-(3-pyridinylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.731812
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2598299
• LogD (pH = 7.4): 2.9936943
• Log P: 3.549399
• Molar Refractivity: 101.0344 cm^3
• Polarizability: 38.816715 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.85
• LOG S: -2.98
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4