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

• ChemBase ID: 321457
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCCn2cncc2)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCCCn1ccnc1
• InChI: InChI=1S/C22H28N4O3/c27-21(24-10-1-12-25-15-11-23-16-25)17-4-6-19(7-5-17)29-20-8-13-26(14-9-20)22(28)18-2-3-18/h4-7,11,15-16,18,20H,1-3,8-10,12-14H2,(H,24,27)
• InChIKey: BVEQSGXBJXNENG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063539
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35743755
• LogD (pH = 7.4): 0.8216089
• Log P: 0.8902742
• Molar Refractivity: 110.4237 cm^3
• Polarizability: 42.109215 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.33
• LOG S: -4.81
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8