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

• ChemBase ID: 822375
• Molecular Formular: C20H26ClN3O2
• Molecular Mass: 375.89234
• Monoisotopic Mass: 375.17135477
• SMILES: c1(noc(c1)CC(C)C)C(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H26ClN3O2/c1-14(2)10-18-11-19(23-26-18)20(25)22-17-4-3-9-24(13-17)12-15-5-7-16(21)8-6-15/h5-8,11,14,17H,3-4,9-10,12-13H2,1-2H3,(H,22,25)
• InChIKey: GJEXLEYQSKYJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.513384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6822703
• LogD (pH = 7.4): 3.9527657
• Log P: 4.0643563
• Molar Refractivity: 104.5741 cm^3
• Polarizability: 39.754597 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.8
• LOG S: -4.67
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5