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

• ChemBase ID: 561068
• Molecular Formular: C16H27N5O3
• Molecular Mass: 337.41728
• Monoisotopic Mass: 337.21138975
• SMILES: n1(c(nnc1C1CCN(C(=O)CCO)CC1)CN1CCOCC1)C
• Canonical SMILES: OCCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C16H27N5O3/c1-19-14(12-20-7-10-24-11-8-20)17-18-16(19)13-2-5-21(6-3-13)15(23)4-9-22/h13,22H,2-12H2,1H3
• InChIKey: LFXAGYPHFQBULK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-hydroxy-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• Synonyms: 3-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.771119
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8961561
• LogD (pH = 7.4): -1.8304923
• Log P: -1.8295875
• Molar Refractivity: 91.9097 cm^3
• Polarizability: 34.611977 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.05
• LOG S: -2.07
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5