3-(1-benzyl-1H-imidazol-2-yl)-1-(5-methylthiophene-3-carbonyl)piperidine

• ChemBase ID: 751492
• Molecular Formular: C21H23N3OS
• Molecular Mass: 365.49182
• Monoisotopic Mass: 365.15618337
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ccccc3)CCC2)cc(sc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H23N3OS/c1-16-12-19(15-26-16)21(25)24-10-5-8-18(14-24)20-22-9-11-23(20)13-17-6-3-2-4-7-17/h2-4,6-7,9,11-12,15,18H,5,8,10,13-14H2,1H3
• InChIKey: BTPBODKSXKEHDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-1H-imidazol-2-yl)-1-(5-methylthiophene-3-carbonyl)piperidine
• IUPAC Traditional name: 3-(1-benzylimidazol-2-yl)-1-(5-methylthiophene-3-carbonyl)piperidine
• Synonyms: 3-(1-benzyl-1H-imidazol-2-yl)-1-[(5-methyl-3-thienyl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4285514
• LogD (pH = 7.4): 4.049361
• Log P: 4.0758944
• Molar Refractivity: 105.6389 cm^3
• Polarizability: 39.823505 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.98
• LOG S: -4.41
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4