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

• ChemBase ID: 404038
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)n(ccn1)C
• Canonical SMILES: CCN(C(=O)c1nccn1C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H29FN4O/c1-3-26(21(27)20-23-10-13-24(20)2)16-18-7-5-11-25(15-18)12-9-17-6-4-8-19(22)14-17/h4,6,8,10,13-14,18H,3,5,7,9,11-12,15-16H2,1-2H3
• InChIKey: JBYWDNYKKXUGFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.15920138
• LogD (pH = 7.4): 1.5732617
• Log P: 2.795597
• Molar Refractivity: 106.7614 cm^3
• Polarizability: 40.13492 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: 2.8
• LOG S: -4.31
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7