N-({1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 754463
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H24N4OS/c26-21(19-9-5-11-27-19)22-12-16-6-4-10-25(14-16)15-18-13-23-24-20(18)17-7-2-1-3-8-17/h1-3,5,7-9,11,13,16H,4,6,10,12,14-15H2,(H,22,26)(H,23,24)
• InChIKey: PMEVRQJPNUWJFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• Synonyms: N-({1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986009
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.50372803
• LogD (pH = 7.4): 2.199359
• Log P: 3.5511398
• Molar Refractivity: 110.1575 cm^3
• Polarizability: 42.867867 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.06
• LOG S: -4.54
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6