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

• ChemBase ID: 431823
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCCCn3cncc3)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1)NCCCn1ccnc1
• InChI: InChI=1S/C22H28N4O3/c27-21(24-9-2-11-25-14-10-23-16-25)18-3-1-4-20(15-18)29-19-7-12-26(13-8-19)22(28)17-5-6-17/h1,3-4,10,14-17,19H,2,5-9,11-13H2,(H,24,27)
• InChIKey: VDLHHTQLDIGJLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.601006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35743767
• LogD (pH = 7.4): 0.8216089
• Log P: 0.8902742
• Molar Refractivity: 110.4237 cm^3
• Polarizability: 42.109818 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: -4.84
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8