1-(cyclohexylmethyl)-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 353586
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc3c([nH]2)cc(cc3)OC)C1)CC1CCCCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C22H30N4O3/c1-29-17-8-9-18-19(11-17)25-20(24-18)12-23-22(28)16-7-10-21(27)26(14-16)13-15-5-3-2-4-6-15/h8-9,11,15-16H,2-7,10,12-14H2,1H3,(H,23,28)(H,24,25)
• InChIKey: ORIRMRZKYUAWTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.412786
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7086272
• LogD (pH = 7.4): 1.920899
• Log P: 1.9245306
• Molar Refractivity: 109.6187 cm^3
• Polarizability: 43.898262 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.09
• LOG S: -3.76
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5