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

• ChemBase ID: 732155
• Molecular Formular: C15H26N6O2
• Molecular Mass: 322.40594
• Monoisotopic Mass: 322.2117241
• SMILES: n1c(n(nc1C)CCNC(=O)C1CN(C(=O)N(C)C)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H26N6O2/c1-11-17-12(2)21(18-11)9-7-16-14(22)13-6-5-8-20(10-13)15(23)19(3)4/h13H,5-10H2,1-4H3,(H,16,22)
• InChIKey: GMKKNJKNNIXRCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.436962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44553298
• LogD (pH = 7.4): -0.44461113
• Log P: -0.44459936
• Molar Refractivity: 98.9078 cm^3
• Polarizability: 32.924946 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: -0.8
• LOG S: -2.18
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 4