1-[3-(benzyloxy)azetidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethan-1-one

• ChemBase ID: 573004
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1(C(=O)CC2CCN(CC2)CC)CC(C1)OCc1ccccc1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CC(C1)OCc1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-2-20-10-8-16(9-11-20)12-19(22)21-13-18(14-21)23-15-17-6-4-3-5-7-17/h3-7,16,18H,2,8-15H2,1H3
• InChIKey: YABOTSPGMQYWOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(benzyloxy)azetidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(benzyloxy)azetidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone
• Synonyms: 4-{2-[3-(benzyloxy)-1-azetidinyl]-2-oxoethyl}-1-ethylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2095687
• LogD (pH = 7.4): 0.36068657
• Log P: 2.0148387
• Molar Refractivity: 92.6666 cm^3
• Polarizability: 36.235874 Å^3
• Polar Surface Area: 32.78 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: -3.81
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6