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

• ChemBase ID: 862236
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: n1c([nH]cc1C)CN(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C21H32N4O/c1-17-14-22-21(23-17)16-24(2)15-18-8-11-25(12-9-18)13-10-19-6-4-5-7-20(19)26-3/h4-7,14,18H,8-13,15-16H2,1-3H3,(H,22,23)
• InChIKey: PRGPAHSTDICXHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9311998
• LogD (pH = 7.4): 0.22725216
• Log P: 2.343579
• Molar Refractivity: 107.5739 cm^3
• Polarizability: 41.696514 Å^3
• Polar Surface Area: 44.39 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: 2.77
• LOG S: -2.98
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 7