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

• ChemBase ID: 403318
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCC(=C)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCC(CC1)Cc1ccccc1)NCC(=C)C
• InChI: InChI=1S/C21H27N3O2/c1-16(2)14-22-21(25)20-13-19(26-23-20)15-24-10-8-18(9-11-24)12-17-6-4-3-5-7-17/h3-7,13,18H,1,8-12,14-15H2,2H3,(H,22,25)
• InChIKey: ACUGLPNBZZKUEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-benzylpiperidin-1-yl)methyl]-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(4-benzylpiperidin-1-yl)methyl]-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-benzyl-1-piperidinyl)methyl]-N-(2-methyl-2-propen-1-yl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.220126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2826867
• LogD (pH = 7.4): 2.9498906
• Log P: 3.3497248
• Molar Refractivity: 104.3546 cm^3
• Polarizability: 39.480648 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.78
• LOG S: -4.59
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7