1-cyclohexyl-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 701433
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: n1c(n(c2c1cc(CNC(=O)C1CCN(CC1)C1CCCCC1)cc2)C)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C22H32N4O/c1-16-24-20-14-17(8-9-21(20)25(16)2)15-23-22(27)18-10-12-26(13-11-18)19-6-4-3-5-7-19/h8-9,14,18-19H,3-7,10-13,15H2,1-2H3,(H,23,27)
• InChIKey: FIHDGQCSTWDTCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-cyclohexyl-N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8269415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2908005
• LogD (pH = 7.4): 0.17261216
• Log P: 2.8367562
• Molar Refractivity: 108.9636 cm^3
• Polarizability: 43.403625 Å^3
• Polar Surface Area: 50.16 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: 3.17
• LOG S: -4.59
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4