3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 540163
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)CC(c1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)N1CCC(CC1)c1ncc[nH]1)N
• InChI: InChI=1S/C19H26N4O3/c1-25-16-4-3-14(11-17(16)26-2)15(20)12-18(24)23-9-5-13(6-10-23)19-21-7-8-22-19/h3-4,7-8,11,13,15H,5-6,9-10,12,20H2,1-2H3,(H,21,22)
• InChIKey: FOIFLICIKDJNPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1-(3,4-dimethoxyphenyl)-3-[4-(1H-imidazol-2-yl)-1-piperidinyl]-3-oxo-1-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.89616
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0572033
• LogD (pH = 7.4): -0.78734285
• Log P: 0.47314122
• Molar Refractivity: 98.7193 cm^3
• Polarizability: 38.515316 Å^3
• Polar Surface Area: 93.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.66
• LOG S: -2.38
• Polar Surface Area: 93.47 Å^2
• Rotatable Bonds: 6