1-{3-[(3,5-dimethyladamantan-1-yl)formamido]propyl}piperidine-4-carboxamide

• ChemBase ID: 489457
• Molecular Formular: C22H37N3O2
• Molecular Mass: 375.54808
• Monoisotopic Mass: 375.28857744
• SMILES: C12(C(=O)NCCCN3CCC(C(=O)N)CC3)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: NC(=O)C1CCN(CC1)CCCNC(=O)C12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C22H37N3O2/c1-20-10-16-11-21(2,13-20)15-22(12-16,14-20)19(27)24-6-3-7-25-8-4-17(5-9-25)18(23)26/h16-17H,3-15H2,1-2H3,(H2,23,26)(H,24,27)
• InChIKey: FRSUOJUVTQTRSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3,5-dimethyladamantan-1-yl)formamido]propyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{3-[(3,5-dimethyladamantan-1-yl)formamido]propyl}piperidine-4-carboxamide
• Synonyms: 1-(3-{[(3,5-dimethyl-1-adamantyl)carbonyl]amino}propyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.900214
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.42306
• LogD (pH = 7.4): 0.20147015
• Log P: 1.7413763
• Molar Refractivity: 107.146 cm^3
• Polarizability: 42.276676 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.13
• LOG S: -3.76
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6