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

• ChemBase ID: 453569
• Molecular Formular: C19H30N6
• Molecular Mass: 342.4817
• Monoisotopic Mass: 342.25319499
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(CCC=C(C)C)CCC1)C
• Canonical SMILES: CC(=CCCN1CCCC(C1)c1nnc(n1C)Cn1ccnc1C)C
• InChI: InChI=1S/C19H30N6/c1-15(2)7-5-10-24-11-6-8-17(13-24)19-22-21-18(23(19)4)14-25-12-9-20-16(25)3/h7,9,12,17H,5-6,8,10-11,13-14H2,1-4H3
• InChIKey: HXWASYKWLXCGOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7113106
• LogD (pH = 7.4): -0.40807617
• Log P: 1.5594158
• Molar Refractivity: 104.2437 cm^3
• Polarizability: 38.69176 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -3.17
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6