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

• ChemBase ID: 862623
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: C(=O)(N1C(C(=O)Nc2ccc(n3nc(cc3C)C)cc2)CCCC1)c1c(cco1)C
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)NC(=O)C1CCCCN1C(=O)c1occc1C)C
• InChI: InChI=1S/C23H26N4O3/c1-15-11-13-30-21(15)23(29)26-12-5-4-6-20(26)22(28)24-18-7-9-19(10-8-18)27-17(3)14-16(2)25-27/h7-11,13-14,20H,4-6,12H2,1-3H3,(H,24,28)
• InChIKey: SYLWNQTURYPWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-methylfuran-2-carbonyl)piperidine-2-carboxamide
• IUPAC Traditional name: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(3-methylfuran-2-carbonyl)piperidine-2-carboxamide
• Synonyms: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-methyl-2-furoyl)-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.266376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2349494
• LogD (pH = 7.4): 3.2362473
• Log P: 3.236264
• Molar Refractivity: 116.714 cm^3
• Polarizability: 43.51235 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.67
• LOG S: -6.42
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4