2-ethyl-1-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]butan-1-one

• ChemBase ID: 414610
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: N1(C(=O)C(CC)CC)CCC(Oc2cc(CN(Cc3ncc[nH]3)C)ccc2)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)Oc1cccc(c1)CN(Cc1ncc[nH]1)C)CC
• InChI: InChI=1S/C23H34N4O2/c1-4-19(5-2)23(28)27-13-9-20(10-14-27)29-21-8-6-7-18(15-21)16-26(3)17-22-24-11-12-25-22/h6-8,11-12,15,19-20H,4-5,9-10,13-14,16-17H2,1-3H3,(H,24,25)
• InChIKey: JDRUTVRTOWWUHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 2-ethyl-1-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]butan-1-one
• Synonyms: (3-{[1-(2-ethylbutanoyl)-4-piperidinyl]oxy}benzyl)(1H-imidazol-2-ylmethyl)methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7189324
• LogD (pH = 7.4): 2.7403884
• Log P: 2.8225007
• Molar Refractivity: 116.084 cm^3
• Polarizability: 45.196968 Å^3
• Polar Surface Area: 61.46 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: 1.65
• LOG S: -3.24
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7