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

• ChemBase ID: 605666
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: C(=O)(c1ncc[nH]1)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1ncc[nH]1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C21H30N4O2/c1-3-25(21(26)20-22-10-11-23-20)16-18-7-5-12-24(15-18)13-9-17-6-4-8-19(14-17)27-2/h4,6,8,10-11,14,18H,3,5,7,9,12-13,15-16H2,1-2H3,(H,22,23)
• InChIKey: KFHHPXUVXVUCLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.871355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8622835
• LogD (pH = 7.4): 0.7857458
• Log P: 1.9709913
• Molar Refractivity: 108.1115 cm^3
• Polarizability: 41.233578 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -4.08
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 8