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

• ChemBase ID: 684824
• Molecular Formular: C18H30N6O
• Molecular Mass: 346.4704
• Monoisotopic Mass: 346.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CC2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C18H30N6O/c1-21-9-11-23(12-10-21)13-16-19-20-17(22(16)2)14-5-7-24(8-6-14)18(25)15-3-4-15/h14-15H,3-13H2,1-2H3
• InChIKey: PBINPLVWNKKOJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.6949518
• LogD (pH = 7.4): -0.96087575
• Log P: -0.40393588
• Molar Refractivity: 99.8829 cm^3
• Polarizability: 37.727543 Å^3
• Polar Surface Area: 57.5 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: -0.34
• LOG S: -2.75
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 4