1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 714666
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N1(C(=O)Cn2cncc2)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)Cn1cncc1)C
• InChI: InChI=1S/C19H26N4O/c1-21(2)13-16-6-8-17(9-7-16)18-5-3-4-11-23(18)19(24)14-22-12-10-20-15-22/h6-10,12,15,18H,3-5,11,13-14H2,1-2H3
• InChIKey: ZMKBSGNUCDOPFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(imidazol-1-yl)ethanone
• Synonyms: 1-{4-[1-(1H-imidazol-1-ylacetyl)-2-piperidinyl]phenyl}-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9079183
• LogD (pH = 7.4): 0.18676583
• Log P: 1.7728478
• Molar Refractivity: 96.5772 cm^3
• Polarizability: 37.152683 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.83
• LOG S: -3.14
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5