N-(3,5-dimethoxyphenyl)-3-[1-(1H-imidazole-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 856967
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: N1(C(=O)c2ncc[nH]2)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)c2ncc[nH]2)cc(c1)OC
• InChI: InChI=1S/C20H26N4O4/c1-27-16-10-15(11-17(12-16)28-2)23-18(25)6-5-14-4-3-9-24(13-14)20(26)19-21-7-8-22-19/h7-8,10-12,14H,3-6,9,13H2,1-2H3,(H,21,22)(H,23,25)
• InChIKey: IEDPBDQOVAIRJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-[1-(1H-imidazole-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-[1-(1H-imidazole-2-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-[1-(1H-imidazol-2-ylcarbonyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 1.3
• LOG S: -3.13

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.824861
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4312004
• LogD (pH = 7.4): 1.4319092
• Log P: 1.433507
• Molar Refractivity: 106.0465 cm^3
• Polarizability: 39.860325 Å^3
• Polar Surface Area: 96.55 Å^2