1-[4-(benzyloxy)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase ID: 401489
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: N1(C(=O)CCc2ncccc2)CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C20H24N2O2/c23-20(10-9-18-8-4-5-13-21-18)22-14-11-19(12-15-22)24-16-17-6-2-1-3-7-17/h1-8,13,19H,9-12,14-16H2
• InChIKey: MCYAXNSLVVGZQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(benzyloxy)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• Synonyms: 2-{3-[4-(benzyloxy)-1-piperidinyl]-3-oxopropyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9917156
• LogD (pH = 7.4): 2.0372598
• Log P: 2.037875
• Molar Refractivity: 94.0896 cm^3
• Polarizability: 36.76746 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: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -2.56
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6