1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-4-(1,2-oxazolidine-2-carbonyl)piperidine

• ChemBase ID: 578435
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: C(=O)(N1OCCC1)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCCO1)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H33N3O2/c1-18-5-2-3-6-20(18)17-23-12-9-21(10-13-23)24-14-7-19(8-15-24)22(26)25-11-4-16-27-25/h2-3,5-6,19,21H,4,7-17H2,1H3
• InChIKey: CSPWDXYPPRUMAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-4-(1,2-oxazolidine-2-carbonyl)piperidine
• IUPAC Traditional name: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-4-(1,2-oxazolidine-2-carbonyl)piperidine
• Synonyms: 4-(2-isoxazolidinylcarbonyl)-1'-(2-methylbenzyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.0516613
• LogD (pH = 7.4): -0.46777314
• Log P: 2.207928
• Molar Refractivity: 109.3371 cm^3
• Polarizability: 42.48388 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.2
• LOG S: -2.33
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4