3,5-dimethyl-N-[3-(pyridin-4-yl)propyl]adamantane-1-carboxamide

• ChemBase ID: 608753
• Molecular Formular: C21H30N2O
• Molecular Mass: 326.4757
• Monoisotopic Mass: 326.23581359
• SMILES: C12(C(=O)NCCCc3ccncc3)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: O=C(C12CC3CC(C2)(CC(C1)(C3)C)C)NCCCc1ccncc1
• InChI: InChI=1S/C21H30N2O/c1-19-10-17-11-20(2,13-19)15-21(12-17,14-19)18(24)23-7-3-4-16-5-8-22-9-6-16/h5-6,8-9,17H,3-4,7,10-15H2,1-2H3,(H,23,24)
• InChIKey: QRUZTHRMOOMIFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-[3-(pyridin-4-yl)propyl]adamantane-1-carboxamide
• IUPAC Traditional name: 3,5-dimethyl-N-[3-(pyridin-4-yl)propyl]adamantane-1-carboxamide
• Synonyms: 3,5-dimethyl-N-(3-pyridin-4-ylpropyl)adamantane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.76643
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5199213
• LogD (pH = 7.4): 3.634891
• Log P: 3.6366346
• Molar Refractivity: 95.8691 cm^3
• Polarizability: 37.922237 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.6
• LOG S: -3.35
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5