4-{[5-(1-cyclobutanecarbonylpiperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}morpholine

• ChemBase ID: 603262
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)C2CCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCOCC1)C1CCC1
• InChI: InChI=1S/C18H29N5O2/c1-21-16(13-22-8-10-25-11-9-22)19-20-17(21)15-6-3-7-23(12-15)18(24)14-4-2-5-14/h14-15H,2-13H2,1H3
• InChIKey: YKJHFLFSWYTWFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(1-cyclobutanecarbonylpiperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[5-(1-cyclobutanecarbonylpiperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}morpholine
• Synonyms: 4-({5-[1-(cyclobutylcarbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.064520955
• LogD (pH = 7.4): 0.1300179
• Log P: 0.1309202
• Molar Refractivity: 97.3543 cm^3
• Polarizability: 36.90947 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.55
• LOG S: -2.2
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4