1-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methoxy-2-methylpropan-1-one

• ChemBase ID: 316814
• Molecular Formular: C18H28N6O2
• Molecular Mass: 360.45392
• Monoisotopic Mass: 360.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)C(OC)(C)C)CC1)Cn1cncc1)CC
• Canonical SMILES: COC(C(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1)(C)C
• InChI: InChI=1S/C18H28N6O2/c1-5-24-15(12-22-11-8-19-13-22)20-21-16(24)14-6-9-23(10-7-14)17(25)18(2,3)26-4/h8,11,13-14H,5-7,9-10,12H2,1-4H3
• InChIKey: GDUCGPLTTNLCHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methoxy-2-methylpropan-1-one
• IUPAC Traditional name: 1-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methoxy-2-methylpropan-1-one
• Synonyms: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methoxy-2-methylpropanoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4838202
• LogD (pH = 7.4): -0.019061962
• Log P: 0.041647244
• Molar Refractivity: 100.7642 cm^3
• Polarizability: 37.658695 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.43
• LOG S: -2.19
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 6