3-(dimethyl-1,2-oxazol-4-yl)-1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 389211
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc2c1cccc2)CCc1c(C)noc1C
• InChI: InChI=1S/C24H26N2O3/c1-16-20(17(2)29-25-16)12-13-23(27)26-14-6-9-19(15-26)24(28)22-11-5-8-18-7-3-4-10-21(18)22/h3-5,7-8,10-11,19H,6,9,12-15H2,1-2H3
• InChIKey: JYERFRWTFSJYDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-yl)-1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazol-4-yl)-1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]propan-1-one
• Synonyms: {1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-3-piperidinyl}(1-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.181063
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.364129
• LogD (pH = 7.4): 3.3641825
• Log P: 3.3641832
• Molar Refractivity: 113.2606 cm^3
• Polarizability: 44.043518 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.78
• LOG S: -4.59
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5