N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)adamantane-1-carboxamide

• ChemBase ID: 429172
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: C12(C(=O)N(Cc3ncccc3)C(CO)CC)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CCC(N(C(=O)C12CC3CC(C2)CC(C1)C3)Cc1ccccn1)CO
• InChI: InChI=1S/C21H30N2O2/c1-2-19(14-24)23(13-18-5-3-4-6-22-18)20(25)21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,15-17,19,24H,2,7-14H2,1H3
• InChIKey: ATXBTFFXRPGKKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)adamantane-1-carboxamide
• IUPAC Traditional name: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)adamantane-1-carboxamide
• Synonyms: N-[1-(hydroxymethyl)propyl]-N-(pyridin-2-ylmethyl)adamantane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8397367
• LogD (pH = 7.4): 2.857226
• Log P: 2.8574538
• Molar Refractivity: 97.1725 cm^3
• Polarizability: 38.53227 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -2.71
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6