3-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide

• ChemBase ID: 720483
• Molecular Formular: C24H29N3O2S
• Molecular Mass: 423.57096
• Monoisotopic Mass: 423.19804818
• SMILES: n1c(oc(c1CN1CCC(CCC(=O)Nc2cc(ccc2)C)CC1)C)c1sccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C24H29N3O2S/c1-17-5-3-6-20(15-17)25-23(28)9-8-19-10-12-27(13-11-19)16-21-18(2)29-24(26-21)22-7-4-14-30-22/h3-7,14-15,19H,8-13,16H2,1-2H3,(H,25,28)
• InChIKey: UAQRMVIRWTYEGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide
• IUPAC Traditional name: 3-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide
• Synonyms: N-(3-methylphenyl)-3-(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 4.0246325
• Log P: 4.5934896
• Molar Refractivity: 132.8056 cm^3
• Polarizability: 46.947052 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.218746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2872057

供应商提供(Chembridge)

• Log P: 4.78
• LOG S: -6.12
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1