4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methylbenzamide

• ChemBase ID: 336919
• Molecular Formular: C24H33N3O4
• Molecular Mass: 427.53652
• Monoisotopic Mass: 427.24710655
• SMILES: N1(C(=O)CC(C1)CN(C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C)CC
• Canonical SMILES: CCN1CC(CC1=O)CN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C24H33N3O4/c1-3-26-16-17(14-22(26)28)15-25(2)23(29)18-6-8-20(9-7-18)31-21-10-12-27(13-11-21)24(30)19-4-5-19/h6-9,17,19,21H,3-5,10-16H2,1-2H3
• InChIKey: KXLGEJJCQRDPFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methylbenzamide
• IUPAC Traditional name: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methylbenzamide
• Synonyms: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6363659
• LogD (pH = 7.4): 0.63636637
• Log P: 0.63636637
• Molar Refractivity: 118.4579 cm^3
• Polarizability: 45.39631 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.12
• LOG S: -2.58
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 6