3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine

• ChemBase ID: 511335
• Molecular Formular: C18H33N5
• Molecular Mass: 319.48812
• Monoisotopic Mass: 319.27359608
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(CC(C)C)CCC1)C
• Canonical SMILES: CC(CN1CCCC(C1)c1nnc(n1C)CN1CCCCC1)C
• InChI: InChI=1S/C18H33N5/c1-15(2)12-23-11-7-8-16(13-23)18-20-19-17(21(18)3)14-22-9-5-4-6-10-22/h15-16H,4-14H2,1-3H3
• InChIKey: DDMXUSPGUDMFOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine
• IUPAC Traditional name: 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine
• Synonyms: 1-isobutyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.762585
• LogD (pH = 7.4): -0.027649172
• Log P: 1.9928308
• Molar Refractivity: 97.8946 cm^3
• Polarizability: 37.16555 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -3.03
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5