N-cyclopropyl-3-{[1-(1H-imidazole-5-carbonyl)piperidin-4-yl]oxy}-4-methoxybenzamide

• ChemBase ID: 839232
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: c1(C(=O)N2CCC(Oc3cc(C(=O)NC4CC4)ccc3OC)CC2)[nH]cnc1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)c1[nH]cnc1)C(=O)NC1CC1
• InChI: InChI=1S/C20H24N4O4/c1-27-17-5-2-13(19(25)23-14-3-4-14)10-18(17)28-15-6-8-24(9-7-15)20(26)16-11-21-12-22-16/h2,5,10-12,14-15H,3-4,6-9H2,1H3,(H,21,22)(H,23,25)
• InChIKey: RQKZLVCVQMCVEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{[1-(1H-imidazole-5-carbonyl)piperidin-4-yl]oxy}-4-methoxybenzamide
• IUPAC Traditional name: N-cyclopropyl-3-{[1-(3H-imidazole-4-carbonyl)piperidin-4-yl]oxy}-4-methoxybenzamide
• Synonyms: N-cyclopropyl-3-{[1-(1H-imidazol-5-ylcarbonyl)piperidin-4-yl]oxy}-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.449286
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.036702063
• LogD (pH = 7.4): 0.10125288
• Log P: 0.107190184
• Molar Refractivity: 103.3958 cm^3
• Polarizability: 38.94049 Å^3
• Polar Surface Area: 96.55 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: -0.01
• LOG S: -3.3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 6