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

• ChemBase ID: 574043
• Molecular Formular: C19H20N6S
• Molecular Mass: 364.4673
• Monoisotopic Mass: 364.14701567
• SMILES: c1(c2n(Cc3cc4c(scc4)cc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1Cc1ccc2c(c1)ccs2
• InChI: InChI=1S/C19H20N6S/c1-2-18-15(5-10-26-18)11-14(1)12-24-9-8-21-19(24)17-13-25(23-22-17)16-3-6-20-7-4-16/h1-2,5,8-11,13,16,20H,3-4,6-7,12H2
• InChIKey: JNGLHHNLKDBWKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(1-benzothiophen-5-ylmethyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine
• IUPAC Traditional name: 4-{4-[1-(1-benzothiophen-5-ylmethyl)imidazol-2-yl]-1,2,3-triazol-1-yl}piperidine
• Synonyms: 4-{4-[1-(1-benzothien-5-ylmethyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.504358
• LogD (pH = 7.4): 0.17107978
• Log P: 2.7803128
• Molar Refractivity: 124.0086 cm^3
• Polarizability: 40.802948 Å^3
• Polar Surface Area: 60.56 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: 3.03
• LOG S: -3.44
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4