1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase ID: 739654
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c1(C2CN(C(=O)CN(Cc3cnccc3)C)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C19H27N5O/c1-3-23-11-9-21-19(23)17-7-5-10-24(14-17)18(25)15-22(2)13-16-6-4-8-20-12-16/h4,6,8-9,11-12,17H,3,5,7,10,13-15H2,1-2H3
• InChIKey: HCFBDRPIKAKPBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• Synonyms: 2-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-N-methyl-2-oxo-N-(3-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1002675
• LogD (pH = 7.4): 0.7119948
• Log P: 0.82605135
• Molar Refractivity: 98.827 cm^3
• Polarizability: 38.01511 Å^3
• Polar Surface Area: 54.26 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: 1.03
• LOG S: -1.27
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6