2-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]thiophen-3-amine

• ChemBase ID: 529939
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCC)CCC2)c(ccs1)N
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1sccc1N
• InChI: InChI=1S/C17H24N4OS/c1-2-3-8-20-10-7-19-16(20)13-5-4-9-21(12-13)17(22)15-14(18)6-11-23-15/h6-7,10-11,13H,2-5,8-9,12,18H2,1H3
• InChIKey: IVEGMXNMFOOBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]thiophen-3-amine
• IUPAC Traditional name: 2-[3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]thiophen-3-amine
• Synonyms: (2-{[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-3-thienyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3152413
• LogD (pH = 7.4): 2.9540555
• Log P: 2.982973
• Molar Refractivity: 94.3281 cm^3
• Polarizability: 35.13468 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.3
• LOG S: -3.59
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 5