N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 407896
• Molecular Formular: C23H32ClN3O2
• Molecular Mass: 417.97208
• Monoisotopic Mass: 417.21830496
• SMILES: c1(noc(c1)CC(C)C)C(=O)N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C23H32ClN3O2/c1-17(2)14-21-15-22(25-29-21)23(28)26(3)16-19-9-12-27(13-10-19)11-8-18-4-6-20(24)7-5-18/h4-7,15,17,19H,8-14,16H2,1-3H3
• InChIKey: IXZOPDIDVRJAPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-5-isobutyl-N-methyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3619982
• LogD (pH = 7.4): 2.9389517
• Log P: 4.579891
• Molar Refractivity: 119.2646 cm^3
• Polarizability: 45.194023 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.15
• LOG S: -5.11
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 7