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

• ChemBase ID: 622499
• Molecular Formular: C16H22N4O3S2
• Molecular Mass: 382.50088
• Monoisotopic Mass: 382.11333258
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)CCn2nccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)CCn1cccn1
• InChI: InChI=1S/C16H22N4O3S2/c21-15(6-10-20-9-3-7-17-20)19-8-1-4-14(13-19)12-18-25(22,23)16-5-2-11-24-16/h2-3,5,7,9,11,14,18H,1,4,6,8,10,12-13H2
• InChIKey: SOEQILVWFWLLOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.84436774
• LogD (pH = 7.4): 0.8296575
• Log P: 0.84469616
• Molar Refractivity: 106.9215 cm^3
• Polarizability: 37.8315 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.89
• LOG S: -3.39
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6