methyl 4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate

• ChemBase ID: 855518
• Molecular Formular: C16H28N6O2
• Molecular Mass: 336.43252
• Monoisotopic Mass: 336.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)OC)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: COC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCN(CC1)C
• InChI: InChI=1S/C16H28N6O2/c1-19-8-10-21(11-9-19)12-14-17-18-15(20(14)2)13-4-6-22(7-5-13)16(23)24-3/h13H,4-12H2,1-3H3
• InChIKey: CMYZCGVLBIPNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• IUPAC Traditional name: methyl 4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• Synonyms: methyl 4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.8554566
• LogD (pH = 7.4): -1.1213808
• Log P: -0.56444097
• Molar Refractivity: 94.1073 cm^3
• Polarizability: 35.48789 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.6
• LOG S: -1.44
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 4