N-(dimethyl-1,2-oxazol-4-yl)-4-{[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}benzamide

• ChemBase ID: 555955
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(NC(=O)c2ccc(CN3C(c4nn(cc4)C)CCCC3)cc2)c(onc1C)C
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1Cc1ccc(cc1)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C22H27N5O2/c1-15-21(16(2)29-25-15)23-22(28)18-9-7-17(8-10-18)14-27-12-5-4-6-20(27)19-11-13-26(3)24-19/h7-11,13,20H,4-6,12,14H2,1-3H3,(H,23,28)
• InChIKey: RRTGXULYQPLLHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1,2-oxazol-4-yl)-4-{[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(dimethyl-1,2-oxazol-4-yl)-4-{[2-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl}benzamide
• Synonyms: N-(3,5-dimethylisoxazol-4-yl)-4-{[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.780427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.170853
• LogD (pH = 7.4): 2.7305682
• Log P: 2.9981318
• Molar Refractivity: 126.1985 cm^3
• Polarizability: 42.453247 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -3.41
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5