N3-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N1,N1,N3-trimethylpiperidine-1,3-dicarboxamide

• ChemBase ID: 830675
• Molecular Formular: C16H28N6O3
• Molecular Mass: 352.43192
• Monoisotopic Mass: 352.22228879
• SMILES: c1(n(cnn1)CCOC)CN(C(=O)C1CN(C(=O)N(C)C)CCC1)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)C1CCCN(C1)C(=O)N(C)C)C
• InChI: InChI=1S/C16H28N6O3/c1-19(2)16(24)21-7-5-6-13(10-21)15(23)20(3)11-14-18-17-12-22(14)8-9-25-4/h12-13H,5-11H2,1-4H3
• InChIKey: LRRRTGHABKUALS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N1,N1,N3-trimethylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N1,N1,N3-trimethylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N~1~,N~1~,N~3~-trimethyl-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7043976
• LogD (pH = 7.4): -1.704285
• Log P: -1.7042835
• Molar Refractivity: 95.6237 cm^3
• Polarizability: 35.56902 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.91
• LOG S: -2.3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 6