1-[1-(4-methoxy-3,5-dimethylbenzoyl)azetidin-3-yl]-2-methylpiperidine

• ChemBase ID: 625213
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1(C(=O)c2cc(c(c(c2)C)OC)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C19H28N2O2/c1-13-9-16(10-14(2)18(13)23-4)19(22)20-11-17(12-20)21-8-6-5-7-15(21)3/h9-10,15,17H,5-8,11-12H2,1-4H3
• InChIKey: HZMFYTWTPSTDRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methoxy-3,5-dimethylbenzoyl)azetidin-3-yl]-2-methylpiperidine
• IUPAC Traditional name: 1-[1-(4-methoxy-3,5-dimethylbenzoyl)azetidin-3-yl]-2-methylpiperidine
• Synonyms: 1-[1-(4-methoxy-3,5-dimethylbenzoyl)azetidin-3-yl]-2-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.93072355
• LogD (pH = 7.4): 2.683031
• Log P: 3.3142376
• Molar Refractivity: 93.7565 cm^3
• Polarizability: 35.84959 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.22
• LOG S: -4.26
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3