2-(4-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine

• ChemBase ID: 742143
• Molecular Formular: C16H25N7O2
• Molecular Mass: 347.4154
• Monoisotopic Mass: 347.20697308
• SMILES: c1(nnn(c1)CCN)C(=O)N1CC(c2nc(no2)CC(C)C)CCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCC(C1)c1onc(n1)CC(C)C
• InChI: InChI=1S/C16H25N7O2/c1-11(2)8-14-18-15(25-20-14)12-4-3-6-22(9-12)16(24)13-10-23(7-5-17)21-19-13/h10-12H,3-9,17H2,1-2H3
• InChIKey: OQBGZKXOIVEYPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)ethanamine
• Synonyms: 2-(4-{[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2325063
• LogD (pH = 7.4): -1.2617838
• Log P: 0.93110275
• Molar Refractivity: 104.8679 cm^3
• Polarizability: 34.788815 Å^3
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.24
• LOG S: -1.98
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 6