N-[1-(2-methoxyethyl)-7-(4-phenylpiperazine-1-carbonyl)-1H-1,3-benzodiazol-5-yl]cyclohexanecarboxamide

• ChemBase ID: 694836
• Molecular Formular: C28H35N5O3
• Molecular Mass: 489.6092
• Monoisotopic Mass: 489.27399001
• SMILES: c1(C(=O)N2CCN(CC2)c2ccccc2)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C28H35N5O3/c1-36-17-16-33-20-29-25-19-22(30-27(34)21-8-4-2-5-9-21)18-24(26(25)33)28(35)32-14-12-31(13-15-32)23-10-6-3-7-11-23/h3,6-7,10-11,18-21H,2,4-5,8-9,12-17H2,1H3,(H,30,34)
• InChIKey: UTLBCSPXVNTQJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methoxyethyl)-7-(4-phenylpiperazine-1-carbonyl)-1H-1,3-benzodiazol-5-yl]cyclohexanecarboxamide
• IUPAC Traditional name: N-[1-(2-methoxyethyl)-7-(4-phenylpiperazine-1-carbonyl)-1,3-benzodiazol-5-yl]cyclohexanecarboxamide
• Synonyms: N-{1-(2-methoxyethyl)-7-[(4-phenyl-1-piperazinyl)carbonyl]-1H-benzimidazol-5-yl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.296544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7528594
• LogD (pH = 7.4): 3.8226697
• Log P: 3.8236494
• Molar Refractivity: 142.3943 cm^3
• Polarizability: 54.34895 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.17
• LOG S: -6.52
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6