1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[cyclopentyl(methyl)amino]ethan-1-one

• ChemBase ID: 839189
• Molecular Formular: C20H34N4O
• Molecular Mass: 346.51016
• Monoisotopic Mass: 346.27326173
• SMILES: c1(C2CN(C(=O)CN(C3CCCC3)C)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)CN(C1CCCC1)C
• InChI: InChI=1S/C20H34N4O/c1-3-4-12-23-14-11-21-20(23)17-8-7-13-24(15-17)19(25)16-22(2)18-9-5-6-10-18/h11,14,17-18H,3-10,12-13,15-16H2,1-2H3
• InChIKey: IOJJEDNWFSPMLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[cyclopentyl(methyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[cyclopentyl(methyl)amino]ethanone
• Synonyms: N-{2-[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-N-methylcyclopentanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.87629503
• LogD (pH = 7.4): 1.5187613
• Log P: 2.6410437
• Molar Refractivity: 101.9095 cm^3
• Polarizability: 39.644302 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -4.28
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7