N-({1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase ID: 848422
• Molecular Formular: C15H21ClN4O2S2
• Molecular Mass: 388.93584
• Monoisotopic Mass: 388.07944561
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(CCn2ncc(c2)Cl)CCC1
• Canonical SMILES: Clc1cnn(c1)CCN1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C15H21ClN4O2S2/c16-14-10-17-20(12-14)7-6-19-5-1-3-13(11-19)9-18-24(21,22)15-4-2-8-23-15/h2,4,8,10,12-13,18H,1,3,5-7,9,11H2
• InChIKey: WJLGCWPGRZQPAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC Traditional name: N-({1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• Synonyms: N-({1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.811606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33022988
• LogD (pH = 7.4): 1.8510554
• Log P: 1.9800197
• Molar Refractivity: 107.3458 cm^3
• Polarizability: 38.127552 Å^3
• Polar Surface Area: 67.23 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: 2.6
• LOG S: -3.25
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6