2-[3-(3-methylphenyl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 333572
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: N1(C(=O)c2ncccc2)CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C18H20N2O/c1-14-6-4-7-15(12-14)16-8-5-11-20(13-16)18(21)17-9-2-3-10-19-17/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3
• InChIKey: YVOPPJXNDSBYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-methylphenyl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 2-[3-(3-methylphenyl)piperidine-1-carbonyl]pyridine
• Synonyms: 2-{[3-(3-methylphenyl)-1-piperidinyl]carbonyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3019648
• LogD (pH = 7.4): 3.3019803
• Log P: 3.3019805
• Molar Refractivity: 84.1507 cm^3
• Polarizability: 32.11244 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.57
• LOG S: -3.44
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2