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

• ChemBase ID: 670354
• Molecular Formular: C20H21ClN4OS
• Molecular Mass: 400.92494
• Monoisotopic Mass: 400.11245999
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3sc(cc3)Cl)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccc(s1)Cl)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H21ClN4OS/c21-19-8-7-18(27-19)14-24-10-2-4-15(13-24)20(26)23-16-5-1-6-17(12-16)25-11-3-9-22-25/h1,3,5-9,11-12,15H,2,4,10,13-14H2,(H,23,26)
• InChIKey: WXRLPFAPASVWSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.902477
• LogD (pH = 7.4): 3.6638732
• Log P: 4.346703
• Molar Refractivity: 110.3222 cm^3
• Polarizability: 42.457905 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: 4.64
• LOG S: -5.51
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5