3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide

• ChemBase ID: 529265
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCc3nc[nH]c3C)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1nc[nH]c1C)C1CC1
• InChI: InChI=1S/C21H26N4O3/c1-14-19(24-13-23-14)12-22-20(26)16-3-2-4-18(11-16)28-17-7-9-25(10-8-17)21(27)15-5-6-15/h2-4,11,13,15,17H,5-10,12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: UACCKWWVYXAUCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide
• Synonyms: 3-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07555271
• LogD (pH = 7.4): 0.7199028
• Log P: 0.8104239
• Molar Refractivity: 105.8127 cm^3
• Polarizability: 40.194954 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.81
• LOG S: -2.68
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6