2-methyl-6-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 758611
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: C(=O)(C1CN(Cc2nc(ccc2)C)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C22H28N2O2/c1-16(2)26-21-11-5-8-18(13-21)22(25)19-9-6-12-24(14-19)15-20-10-4-7-17(3)23-20/h4-5,7-8,10-11,13,16,19H,6,9,12,14-15H2,1-3H3
• InChIKey: UXZUQLSTYMLDCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 2-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}-6-methylpyridine
• Synonyms: (3-isopropoxyphenyl){1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.346262
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9396601
• LogD (pH = 7.4): 3.3444595
• Log P: 3.5087812
• Molar Refractivity: 104.1887 cm^3
• Polarizability: 40.739483 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: 4.19
• LOG S: -3.75
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5