5-[(4-benzylpiperidin-1-yl)methyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 410099
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)noc(c1)CN1CCC(Cc2ccccc2)CC1
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)C(c1nocc1)C
• InChI: InChI=1S/C23H28N4O3/c1-17(21-10-13-29-24-21)26(2)23(28)22-15-20(30-25-22)16-27-11-8-19(9-12-27)14-18-6-4-3-5-7-18/h3-7,10,13,15,17,19H,8-9,11-12,14,16H2,1-2H3
• InChIKey: MYZNRSXCVJHJQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-benzylpiperidin-1-yl)methyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(4-benzylpiperidin-1-yl)methyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-benzylpiperidin-1-yl)methyl]-N-(1-isoxazol-3-ylethyl)-N-methylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2718357
• LogD (pH = 7.4): 2.938739
• Log P: 3.3380444
• Molar Refractivity: 115.8329 cm^3
• Polarizability: 43.468132 Å^3
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.8
• LOG S: -2.86
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 7