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

• ChemBase ID: 334100
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2n(ccn2)C)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1nccn1C)C1CC1
• InChI: InChI=1S/C21H26N4O3/c1-24-13-10-22-19(24)14-23-20(26)15-4-6-17(7-5-15)28-18-8-11-25(12-9-18)21(27)16-2-3-16/h4-7,10,13,16,18H,2-3,8-9,11-12,14H2,1H3,(H,23,26)
• InChIKey: NWCDZXBXKXRPLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.969776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2743778
• LogD (pH = 7.4): 0.8083346
• Log P: 0.8262332
• Molar Refractivity: 105.4089 cm^3
• Polarizability: 40.191723 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -2.82
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6