1-{2-[1-(3-phenylpropyl)-1,2,5,6-tetrahydropyridin-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 703415
• Molecular Formular: C21H30N2O
• Molecular Mass: 326.4757
• Monoisotopic Mass: 326.23581359
• SMILES: N1(C(C2=CCCN(C2)CCCc2ccccc2)CCCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCCCC1C1=CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H30N2O/c1-18(24)23-16-6-5-13-21(23)20-12-8-15-22(17-20)14-7-11-19-9-3-2-4-10-19/h2-4,9-10,12,21H,5-8,11,13-17H2,1H3
• InChIKey: QIFDKOFUEIJTHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(3-phenylpropyl)-1,2,5,6-tetrahydropyridin-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-[1-(3-phenylpropyl)-5,6-dihydro-2H-pyridin-3-yl]piperidin-1-yl}ethanone
• Synonyms: 5-(1-acetylpiperidin-2-yl)-1-(3-phenylpropyl)-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.15079853
• LogD (pH = 7.4): 1.3891672
• Log P: 3.1005886
• Molar Refractivity: 100.9282 cm^3
• Polarizability: 38.941017 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.58
• LOG S: -3.78
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5