4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 477917
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C(=O)(C1CN(Cc2ccncc2)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccncc1)C
• InChI: InChI=1S/C21H26N2O2/c1-16(2)25-20-7-3-5-18(13-20)21(24)19-6-4-12-23(15-19)14-17-8-10-22-11-9-17/h3,5,7-11,13,16,19H,4,6,12,14-15H2,1-2H3
• InChIKey: LYHDVCBRWHBKEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 4-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}pyridine
• Synonyms: (3-isopropoxyphenyl)[1-(4-pyridinylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.347063
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0051144
• LogD (pH = 7.4): 2.7404652
• Log P: 3.295939
• Molar Refractivity: 100.1194 cm^3
• Polarizability: 38.97173 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.69
• LOG S: -2.91
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5