N3-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase ID: 841219
• Molecular Formular: C18H30N6O2
• Molecular Mass: 362.4698
• Monoisotopic Mass: 362.24302423
• SMILES: n1(c(nnc1)CNC(=O)C1CN(C(=O)N(C)C)CCC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C18H30N6O2/c1-22(2)18(26)23-10-6-7-14(12-23)17(25)19-11-16-21-20-13-24(16)15-8-4-3-5-9-15/h13-15H,3-12H2,1-2H3,(H,19,25)
• InChIKey: QBQAONDWNBIMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.457671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08182558
• LogD (pH = 7.4): -0.08171531
• Log P: -0.08171356
• Molar Refractivity: 100.6977 cm^3
• Polarizability: 37.787094 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -2.55
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 4