N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(dimethylcarbamoyl)methyl]piperidine-2-carboxamide

• ChemBase ID: 379191
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(CC(=O)N(C)C)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1CC(=O)N(C)C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H29N5O2/c1-15-13-16(2)26(23-15)18-10-8-17(9-11-18)22-21(28)19-7-5-6-12-25(19)14-20(27)24(3)4/h8-11,13,19H,5-7,12,14H2,1-4H3,(H,22,28)
• InChIKey: GXGLVMQVJSMEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(dimethylcarbamoyl)methyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(dimethylcarbamoyl)methyl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
• Synonyms: 1-[2-(dimethylamino)-2-oxoethyl]-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.382694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9243406
• LogD (pH = 7.4): 1.67362
• Log P: 1.6999199
• Molar Refractivity: 112.0404 cm^3
• Polarizability: 42.545143 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -3.2
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5