N-(1H-1,3-benzodiazol-2-ylmethyl)-1-cyclohexylpiperidine-4-carboxamide

• ChemBase ID: 637206
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1c([nH]c2c1cccc2)CNC(=O)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H28N4O/c25-20(21-14-19-22-17-8-4-5-9-18(17)23-19)15-10-12-24(13-11-15)16-6-2-1-3-7-16/h4-5,8-9,15-16H,1-3,6-7,10-14H2,(H,21,25)(H,22,23)
• InChIKey: XYTKQSOFLJLQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-1-cyclohexylpiperidine-4-carboxamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-1-cyclohexylpiperidine-4-carboxamide
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-1-cyclohexyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.492092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0312464
• LogD (pH = 7.4): -0.08089483
• Log P: 2.4027586
• Molar Refractivity: 98.9532 cm^3
• Polarizability: 39.87984 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.99
• LOG S: -4.24
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4