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

• ChemBase ID: 518808
• Molecular Formular: C22H29N5O4
• Molecular Mass: 427.49676
• Monoisotopic Mass: 427.22195443
• SMILES: c1(C(=O)N2CC(=O)NCC2)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C22H29N5O4/c1-31-10-9-27-14-24-18-12-16(25-21(29)15-5-3-2-4-6-15)11-17(20(18)27)22(30)26-8-7-23-19(28)13-26/h11-12,14-15H,2-10,13H2,1H3,(H,23,28)(H,25,29)
• InChIKey: LFTDGJNCGGGHBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.117189
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.74233913
• LogD (pH = 7.4): 0.8076813
• Log P: 0.8086014
• Molar Refractivity: 116.6802 cm^3
• Polarizability: 44.84962 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.79
• LOG S: -2.87
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 5