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

• ChemBase ID: 712963
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: C(=O)(c1sccc1)NCC1CN(CCCn2nccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C17H24N4OS/c22-17(16-6-2-12-23-16)18-13-15-5-1-8-20(14-15)9-4-11-21-10-3-7-19-21/h2-3,6-7,10,12,15H,1,4-5,8-9,11,13-14H2,(H,18,22)
• InChIKey: JPCUGNHLBZMYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5308038
• LogD (pH = 7.4): -0.07423802
• Log P: 1.7789478
• Molar Refractivity: 104.9511 cm^3
• Polarizability: 35.531326 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.92
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7