4-(1H-pyrazol-4-yl)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]butan-1-one

• ChemBase ID: 410772
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H21N3O2S/c21-16(7-1-4-13-10-18-19-11-13)20-8-2-5-14(12-20)17(22)15-6-3-9-23-15/h3,6,9-11,14H,1-2,4-5,7-8,12H2,(H,18,19)
• InChIKey: CVSXDOMIRCBKRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-4-yl)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 4-(1H-pyrazol-4-yl)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]butan-1-one
• Synonyms: {1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl}(2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.270418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3407197
• LogD (pH = 7.4): 2.3408616
• Log P: 2.3408635
• Molar Refractivity: 90.8055 cm^3
• Polarizability: 34.370296 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -3.3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 6