1-cycloheptyl-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 673181
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: N1(CC(C(=O)N(Cc2nc3c([nH]2)ccc(c3)C)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)C1CCC(=O)N(C1)C1CCCCCC1)C
• InChI: InChI=1S/C23H32N4O2/c1-16-9-11-19-20(13-16)25-21(24-19)15-26(2)23(29)17-10-12-22(28)27(14-17)18-7-5-3-4-6-8-18/h9,11,13,17-18H,3-8,10,12,14-15H2,1-2H3,(H,24,25)
• InChIKey: QHPFVNYZMMQFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.739725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6768486
• LogD (pH = 7.4): 2.9439418
• Log P: 2.9488552
• Molar Refractivity: 112.9636 cm^3
• Polarizability: 44.988647 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.57
• LOG S: -4.85
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4