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

• ChemBase ID: 832043
• Molecular Formular: C19H28N8
• Molecular Mass: 368.47922
• Monoisotopic Mass: 368.24369294
• SMILES: n1(c(nnc1C1CCN(Cc2n(ccn2)CC)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C19H28N8/c1-4-26-11-8-21-17(26)13-25-9-5-16(6-10-25)19-23-22-18(24(19)3)14-27-12-7-20-15(27)2/h7-8,11-12,16H,4-6,9-10,13-14H2,1-3H3
• InChIKey: KMHSWKHRRBWTJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.542063
• LogD (pH = 7.4): -0.40034243
• Log P: 0.013254663
• Molar Refractivity: 107.0642 cm^3
• Polarizability: 39.74308 Å^3
• Polar Surface Area: 69.59 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: 0.36
• LOG S: -1.19
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 6