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

• ChemBase ID: 564777
• Molecular Formular: C16H27N5O2
• Molecular Mass: 321.41788
• Monoisotopic Mass: 321.21647513
• SMILES: n1(c(nnc1C1CCN(C(=O)COC)CC1)CN1CCCC1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C16H27N5O2/c1-19-14(11-20-7-3-4-8-20)17-18-16(19)13-5-9-21(10-6-13)15(22)12-23-2/h13H,3-12H2,1-2H3
• InChIKey: QSINXOICBKOYCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• Synonyms: 1-(methoxyacetyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.836794
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.3295393
• LogD (pH = 7.4): -0.9510447
• Log P: -0.79917574
• Molar Refractivity: 90.428 cm^3
• Polarizability: 33.95854 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.17
• LOG S: -3.0
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5