4-{[1-(5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide

• ChemBase ID: 459738
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: C(=O)(C1CC(=O)NC1)N1CCC(CC1)Oc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: O=C1NCC(C1)C(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C25H29N3O4/c29-23-16-20(17-27-23)25(31)28-14-11-22(12-15-28)32-21-8-6-19(7-9-21)24(30)26-13-10-18-4-2-1-3-5-18/h1-9,20,22H,10-17H2,(H,26,30)(H,27,29)
• InChIKey: DTLHZBKJGPAWKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• IUPAC Traditional name: 4-{[1-(5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• Synonyms: 4-({1-[(5-oxo-3-pyrrolidinyl)carbonyl]-4-piperidinyl}oxy)-N-(2-phenylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.002082
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1791136
• LogD (pH = 7.4): 1.179114
• Log P: 1.1791141
• Molar Refractivity: 121.2863 cm^3
• Polarizability: 46.497894 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -4.16
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7