N-cyclohexyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase ID: 357730
• Molecular Formular: C24H38N4O
• Molecular Mass: 398.58472
• Monoisotopic Mass: 398.30456186
• SMILES: C(=O)(NC1CCCCC1)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)NC1CCCCC1
• InChI: InChI=1S/C24H38N4O/c1-19-6-5-9-22(25-19)18-27-14-12-23(13-15-27)28-16-10-20(11-17-28)24(29)26-21-7-3-2-4-8-21/h5-6,9,20-21,23H,2-4,7-8,10-18H2,1H3,(H,26,29)
• InChIKey: SHZMNHPWYNAJBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-cyclohexyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• Synonyms: N-cyclohexyl-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.960641
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7898978
• LogD (pH = 7.4): -0.17736574
• Log P: 2.225733
• Molar Refractivity: 118.0792 cm^3
• Polarizability: 46.42555 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -3.47
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5