dimethyl({[1-methyl-2-(2-methylpropyl)-7-(3-phenylpiperidine-1-carbonyl)-1H-1,3-benzodiazol-5-yl]sulfamoyl})amine

• ChemBase ID: 392376
• Molecular Formular: C26H35N5O3S
• Molecular Mass: 497.6528
• Monoisotopic Mass: 497.24606101
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)N2CC(c3ccccc3)CCC2)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)N1CCCC(C1)c1ccccc1)C
• InChI: InChI=1S/C26H35N5O3S/c1-18(2)14-24-27-23-16-21(28-35(33,34)29(3)4)15-22(25(23)30(24)5)26(32)31-13-9-12-20(17-31)19-10-7-6-8-11-19/h6-8,10-11,15-16,18,20,28H,9,12-14,17H2,1-5H3
• InChIKey: PIHRSMLEMPVKRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[1-methyl-2-(2-methylpropyl)-7-(3-phenylpiperidine-1-carbonyl)-1H-1,3-benzodiazol-5-yl]sulfamoyl})amine
• IUPAC Traditional name: dimethyl({[1-methyl-2-(2-methylpropyl)-7-(3-phenylpiperidine-1-carbonyl)-1,3-benzodiazol-5-yl]sulfamoyl})amine
• Synonyms: N'-{2-isobutyl-1-methyl-7-[(3-phenyl-1-piperidinyl)carbonyl]-1H-benzimidazol-5-yl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.444708
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6193151
• LogD (pH = 7.4): 3.0363235
• Log P: 3.0499406
• Molar Refractivity: 138.9141 cm^3
• Polarizability: 55.109646 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.02
• LOG S: -7.37
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 4