N-[(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide

• ChemBase ID: 787009
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: n1(nccc1)c1cc(CN2CC(CNC(=O)c3sccc3)CCC2)ccc1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H24N4OS/c26-21(20-8-3-12-27-20)22-14-18-6-2-10-24(16-18)15-17-5-1-7-19(13-17)25-11-4-9-23-25/h1,3-5,7-9,11-13,18H,2,6,10,14-16H2,(H,22,26)
• InChIKey: DRJSGHRLQHVQII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[(1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• Synonyms: N-({1-[3-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21631984
• LogD (pH = 7.4): 1.8938786
• Log P: 3.2996988
• Molar Refractivity: 110.0676 cm^3
• Polarizability: 42.18355 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.22
• LOG S: -5.16
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6