5-ethanesulfonamido-1-methyl-2-phenyl-N-[2-(piperidin-1-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 840122
• Molecular Formular: C24H31N5O3S
• Molecular Mass: 469.59964
• Monoisotopic Mass: 469.21476088
• SMILES: n1(c(nc2c1c(C(=O)NCCN1CCCCC1)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc(C(=O)NCCN2CCCCC2)c2c(c1)nc(n2C)c1ccccc1
• InChI: InChI=1S/C24H31N5O3S/c1-3-33(31,32)27-19-16-20(24(30)25-12-15-29-13-8-5-9-14-29)22-21(17-19)26-23(28(22)2)18-10-6-4-7-11-18/h4,6-7,10-11,16-17,27H,3,5,8-9,12-15H2,1-2H3,(H,25,30)
• InChIKey: DFTXUQSOJAZUKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethanesulfonamido-1-methyl-2-phenyl-N-[2-(piperidin-1-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-ethanesulfonamido-3-methyl-2-phenyl-N-[2-(piperidin-1-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-[(ethylsulfonyl)amino]-1-methyl-2-phenyl-N-[2-(1-piperidinyl)ethyl]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.687585
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4711422
• LogD (pH = 7.4): 1.3534975
• Log P: 1.7538947
• Molar Refractivity: 140.6586 cm^3
• Polarizability: 52.178898 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.37
• LOG S: -4.68
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6