4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(1-methyl-1H-imidazol-2-yl)ethyl]benzamide

• ChemBase ID: 743761
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCc2n(ccn2)C)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCc1nccn1C)C1CC1
• InChI: InChI=1S/C22H28N4O3/c1-25-15-12-23-20(25)8-11-24-21(27)16-4-6-18(7-5-16)29-19-9-13-26(14-10-19)22(28)17-2-3-17/h4-7,12,15,17,19H,2-3,8-11,13-14H2,1H3,(H,24,27)
• InChIKey: MAIQNSHZVHMHFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0583
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3429544
• LogD (pH = 7.4): 1.0269198
• Log P: 1.0632459
• Molar Refractivity: 110.1083 cm^3
• Polarizability: 42.029568 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -3.06
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7