N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1-methyl-1H-imidazole-2-carboxamide

• ChemBase ID: 548748
• Molecular Formular: C22H32FN5O
• Molecular Mass: 401.5207832
• Monoisotopic Mass: 401.25908889
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)n(ccn1)C
• Canonical SMILES: CN(CCN(C(=O)c1nccn1C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H32FN5O/c1-25(2)13-14-28(22(29)21-24-10-12-26(21)3)16-18-7-6-11-27(15-18)17-19-8-4-5-9-20(19)23/h4-5,8-10,12,18H,6-7,11,13-17H2,1-3H3
• InChIKey: FKZOWITUNAZEEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1-methyl-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1-methylimidazole-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-1-methyl-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.179861
• LogD (pH = 7.4): 0.34361666
• Log P: 2.1687725
• Molar Refractivity: 115.2769 cm^3
• Polarizability: 43.57518 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.91
• LOG S: -3.76
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 8