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

• ChemBase ID: 677310
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)CCOC)CCC1)C
• Canonical SMILES: COCCC(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C16H24N6O2/c1-20-14(11-21-8-6-17-12-21)18-19-16(20)13-4-3-7-22(10-13)15(23)5-9-24-2/h6,8,12-13H,3-5,7,9-11H2,1-2H3
• InChIKey: KGKNSSYQFTYVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methoxypropan-1-one
• IUPAC Traditional name: 1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methoxypropan-1-one
• Synonyms: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(3-methoxypropanoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4492418
• LogD (pH = 7.4): -0.98448
• Log P: -0.92377067
• Molar Refractivity: 91.3538 cm^3
• Polarizability: 33.9925 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: -0.58
• LOG S: -2.44
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 6