N-{2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}adamantane-1-carboxamide

• ChemBase ID: 401551
• Molecular Formular: C21H32N6O2
• Molecular Mass: 400.51778
• Monoisotopic Mass: 400.25867429
• SMILES: c1(nnn(c1)CCNC(=O)C12CC3CC(C1)CC(C2)C3)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCNC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H32N6O2/c1-25-4-6-26(7-5-25)19(28)18-14-27(24-23-18)3-2-22-20(29)21-11-15-8-16(12-21)10-17(9-15)13-21/h14-17H,2-13H2,1H3,(H,22,29)
• InChIKey: PQXOIXPEZWEXRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}adamantane-1-carboxamide
• IUPAC Traditional name: N-{2-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}adamantane-1-carboxamide
• Synonyms: N-(2-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)-1-adamantanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2969675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.025917012
• LogD (pH = 7.4): 1.10947
• Log P: 1.1761771
• Molar Refractivity: 121.0065 cm^3
• Polarizability: 42.107204 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.83
• LOG S: -2.94
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5