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

• ChemBase ID: 819965
• Molecular Formular: C22H24N4O2S
• Molecular Mass: 408.51656
• Monoisotopic Mass: 408.16199703
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(C1CCCCN1Cc1csc(c1)C(=O)C)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H24N4O2S/c1-16(27)21-13-17(15-29-21)14-25-11-3-2-5-20(25)22(28)24-18-6-8-19(9-7-18)26-12-4-10-23-26/h4,6-10,12-13,15,20H,2-3,5,11,14H2,1H3,(H,24,28)
• InChIKey: HHMCMKRKWBIBLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-acetylthiophen-3-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(5-acetylthiophen-3-yl)methyl]-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• Synonyms: 1-[(5-acetyl-3-thienyl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.261738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8387427
• LogD (pH = 7.4): 3.42925
• Log P: 3.4455976
• Molar Refractivity: 116.5043 cm^3
• Polarizability: 44.281345 Å^3
• Polar Surface Area: 67.23 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: 3.77
• LOG S: -4.7
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6