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

• ChemBase ID: 568469
• Molecular Formular: C20H24N4O3S2
• Molecular Mass: 432.55956
• Monoisotopic Mass: 432.12898265
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)CCn2cnc3c2cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C20H24N4O3S2/c25-19(9-11-24-15-21-17-6-1-2-7-18(17)24)23-10-3-5-16(14-23)13-22-29(26,27)20-8-4-12-28-20/h1-2,4,6-8,12,15-16,22H,3,5,9-11,13-14H2
• InChIKey: MAQCKONMUIJWOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6224464
• LogD (pH = 7.4): 1.9054221
• Log P: 1.9267703
• Molar Refractivity: 111.8253 cm^3
• Polarizability: 45.26029 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: 2.08
• LOG S: -4.48
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6