2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide

• ChemBase ID: 426093
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(c(onc1C)C)CC(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-16-20(17(2)26-23-16)14-21(25)22-19-11-7-13-24(15-19)12-6-10-18-8-4-3-5-9-18/h3-5,8-9,19H,6-7,10-15H2,1-2H3,(H,22,25)
• InChIKey: OKTSAYFCLIDRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• Synonyms: 2-(3,5-dimethyl-4-isoxazolyl)-N-[1-(3-phenylpropyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -4.15
• Polar Surface Area: 58.37 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.32589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2829329
• LogD (pH = 7.4): 1.4500812
• Log P: 2.6651165
• Molar Refractivity: 104.4666 cm^3
• Polarizability: 39.772163 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7