N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(pyridin-4-yl)propanoyl]piperidine-4-carboxamide

• ChemBase ID: 721206
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)CCc3ccncc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CCc1ccncc1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C25H29N5O2/c1-18-17-19(2)30(28-18)23-6-4-22(5-7-23)27-25(32)21-11-15-29(16-12-21)24(31)8-3-20-9-13-26-14-10-20/h4-7,9-10,13-14,17,21H,3,8,11-12,15-16H2,1-2H3,(H,27,32)
• InChIKey: AGMOYMFHZBUNOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(pyridin-4-yl)propanoyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[3-(pyridin-4-yl)propanoyl]piperidine-4-carboxamide
• Synonyms: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(4-pyridinyl)propanoyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.222573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2845821
• LogD (pH = 7.4): 2.4007049
• Log P: 2.4024625
• Molar Refractivity: 126.1874 cm^3
• Polarizability: 47.872025 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -6.26
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6