dimethyl[(4-methyl-5-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase ID: 579548
• Molecular Formular: C18H28N6O2
• Molecular Mass: 360.45392
• Monoisotopic Mass: 360.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)c2noc(c2)C(C)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C18H28N6O2/c1-12(2)15-10-14(21-26-15)18(25)24-8-6-13(7-9-24)17-20-19-16(23(17)5)11-22(3)4/h10,12-13H,6-9,11H2,1-5H3
• InChIKey: OKLXHNPIEMSDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(4-methyl-5-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC Traditional name: ({5-[1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• Synonyms: 1-(5-{1-[(5-isopropylisoxazol-3-yl)carbonyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.37811777
• LogD (pH = 7.4): 0.6094357
• Log P: 0.660775
• Molar Refractivity: 102.3194 cm^3
• Polarizability: 37.460354 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.46
• LOG S: -2.75
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5