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

• ChemBase ID: 386595
• Molecular Formular: C20H28N6S
• Molecular Mass: 384.54152
• Monoisotopic Mass: 384.20961593
• SMILES: n1(c(nnc1C1CCN(Cc2sc(cc2)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(s1)C)Cn1ccnc1C
• InChI: InChI=1S/C20H28N6S/c1-4-26-19(14-25-12-9-21-16(25)3)22-23-20(26)17-7-10-24(11-8-17)13-18-6-5-15(2)27-18/h5-6,9,12,17H,4,7-8,10-11,13-14H2,1-3H3
• InChIKey: HBEXVNTUNNXKML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7744343
• LogD (pH = 7.4): 0.6332999
• Log P: 2.3936243
• Molar Refractivity: 111.8319 cm^3
• Polarizability: 41.576866 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: 2.13
• LOG S: -2.81
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6