[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase ID: 490918
• Molecular Formular: C23H36N4O
• Molecular Mass: 384.55814
• Monoisotopic Mass: 384.28891179
• SMILES: c1([nH]c(nc1C)CC)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: CCc1nc(c([nH]1)CN(CC1CCCN(C1)CCc1ccc(cc1)OC)C)C
• InChI: InChI=1S/C23H36N4O/c1-5-23-24-18(2)22(25-23)17-26(3)15-20-7-6-13-27(16-20)14-12-19-8-10-21(28-4)11-9-19/h8-11,20H,5-7,12-17H2,1-4H3,(H,24,25)
• InChIKey: LKLCHMFYPKSUSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC Traditional name: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• Synonyms: 1-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3289053
• LogD (pH = 7.4): 0.42077336
• Log P: 3.055571
• Molar Refractivity: 117.0932 cm^3
• Polarizability: 45.304337 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -3.78
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 7