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

• ChemBase ID: 710041
• Molecular Formular: C20H21ClN4OS
• Molecular Mass: 400.92494
• Monoisotopic Mass: 400.11245999
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1sc(cc1)Cl
• Canonical SMILES: O=C(C1CCCCN1Cc1ccc(s1)Cl)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H21ClN4OS/c21-19-10-9-17(27-19)14-24-12-2-1-4-18(24)20(26)23-15-5-7-16(8-6-15)25-13-3-11-22-25/h3,5-11,13,18H,1-2,4,12,14H2,(H,23,26)
• InChIKey: FZTRROXWFXGLRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6174192
• LogD (pH = 7.4): 4.606449
• Log P: 4.657991
• Molar Refractivity: 110.0662 cm^3
• Polarizability: 42.455997 Å^3
• Polar Surface Area: 50.16 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: 4.96
• LOG S: -5.31
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5