4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[3-(1H-imidazol-2-yl)propyl]benzamide

• ChemBase ID: 583621
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCCc2ncc[nH]2)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCCCc1[nH]ccn1
• InChI: InChI=1S/C22H28N4O3/c27-21(25-11-1-2-20-23-12-13-24-20)16-5-7-18(8-6-16)29-19-9-14-26(15-10-19)22(28)17-3-4-17/h5-8,12-13,17,19H,1-4,9-11,14-15H2,(H,23,24)(H,25,27)
• InChIKey: VPOBSNGMCQDDKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[3-(1H-imidazol-2-yl)propyl]benzamide
• IUPAC Traditional name: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[3-(1H-imidazol-2-yl)propyl]benzamide
• Synonyms: 4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-[3-(1H-imidazol-2-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.972432
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32630977
• LogD (pH = 7.4): 1.074949
• Log P: 1.128231
• Molar Refractivity: 109.9666 cm^3
• Polarizability: 42.109165 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.12
• LOG S: -3.05
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 8