4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}pyridine

• ChemBase ID: 579956
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C(=O)(C1CN(Cc2ccncc2)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C19H22N2O2/c1-23-18-6-2-4-16(12-18)19(22)17-5-3-11-21(14-17)13-15-7-9-20-10-8-15/h2,4,6-10,12,17H,3,5,11,13-14H2,1H3
• InChIKey: IVWRPJLPSXTWHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}pyridine
• IUPAC Traditional name: 4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}pyridine
• Synonyms: (3-methoxyphenyl)[1-(4-pyridinylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.349659
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.22965059
• LogD (pH = 7.4): 1.9654742
• Log P: 2.522556
• Molar Refractivity: 90.952 cm^3
• Polarizability: 35.2835 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: 2.86
• LOG S: -1.77
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4