N-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 428615
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: c1(nnn(c1)CC)NC(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: CCn1nnc(c1)NC(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C16H25N7O/c1-3-22-12-15(19-20-22)18-16(24)23-9-5-4-6-14(23)7-10-21-11-8-17-13(21)2/h8,11-12,14H,3-7,9-10H2,1-2H3,(H,18,24)
• InChIKey: LZEWAVAOXMWIET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(1-ethyl-1,2,3-triazol-4-yl)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.864523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31022525
• LogD (pH = 7.4): 1.0780112
• Log P: 1.3230971
• Molar Refractivity: 104.7724 cm^3
• Polarizability: 34.414185 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.26
• LOG S: -2.71
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5