5-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-2-methylpyridine

• ChemBase ID: 531754
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C21H26N2O2/c1-16-8-11-19(14-22-16)21(24)23-12-4-6-18(15-23)10-9-17-5-3-7-20(13-17)25-2/h3,5,7-8,11,13-14,18H,4,6,9-10,12,15H2,1-2H3
• InChIKey: QRLMGPMLCOCQSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-2-methylpyridine
• IUPAC Traditional name: 5-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-2-methylpyridine
• Synonyms: 5-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)-2-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2368364
• LogD (pH = 7.4): 3.2651706
• Log P: 3.265545
• Molar Refractivity: 99.7382 cm^3
• Polarizability: 38.226482 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: 3
• H Donor: 0
• Log P: 3.58
• LOG S: -4.84
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4