2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}pyridine

• ChemBase ID: 728248
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C(=O)(C1CN(Cc2ncccc2)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H22N2O2/c1-23-18-9-4-6-15(12-18)19(22)16-7-5-11-21(13-16)14-17-8-2-3-10-20-17/h2-4,6,8-10,12,16H,5,7,11,13-14H2,1H3
• InChIKey: LHWSJOWIMJAGSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}pyridine
• IUPAC Traditional name: 2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}pyridine
• Synonyms: (3-methoxyphenyl)[1-(2-pyridinylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.348858
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1336447
• LogD (pH = 7.4): 2.469546
• Log P: 2.604028
• Molar Refractivity: 90.4298 cm^3
• Polarizability: 35.28461 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: -2.1
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4