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

• ChemBase ID: 679720
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(CCn2cncc2)C)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)N(CCn1cncc1)C)C1CC1
• InChI: InChI=1S/C22H28N4O3/c1-24(14-15-25-13-10-23-16-25)21(27)17-4-6-19(7-5-17)29-20-8-11-26(12-9-20)22(28)18-2-3-18/h4-7,10,13,16,18,20H,2-3,8-9,11-12,14-15H2,1H3
• InChIKey: DEPYIUJLBSACCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5222755
• LogD (pH = 7.4): 0.9866133
• Log P: 1.0539906
• Molar Refractivity: 110.455 cm^3
• Polarizability: 42.10892 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.03
• LOG S: -3.44
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7