1-cyclopropanecarbonyl-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidine

• ChemBase ID: 396656
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1(C(=O)C2CCN(C(=O)C3CC3)CC2)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)OCc1ccccc1C)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H28N2O3/c1-15-4-2-3-5-18(15)14-26-19-12-23(13-19)21(25)17-8-10-22(11-9-17)20(24)16-6-7-16/h2-5,16-17,19H,6-14H2,1H3
• InChIKey: NMXOBRPYSXRSDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidine
• IUPAC Traditional name: 1-cyclopropanecarbonyl-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidine
• Synonyms: 1-(cyclopropylcarbonyl)-4-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9895408
• LogD (pH = 7.4): 1.9895413
• Log P: 1.9895413
• Molar Refractivity: 100.0545 cm^3
• Polarizability: 38.797108 Å^3
• Polar Surface Area: 49.85 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: 2.12
• LOG S: -3.61
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5