N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 501373
• Molecular Formular: C27H35N3O3
• Molecular Mass: 449.5851
• Monoisotopic Mass: 449.267842
• SMILES: N1(C(=O)CCC1)CCCNC(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C27H35N3O3/c31-26-8-4-17-30(26)18-5-16-28-27(32)23-9-11-24(12-10-23)33-25-14-20-29(21-15-25)19-13-22-6-2-1-3-7-22/h1-3,6-7,9-12,25H,4-5,8,13-21H2,(H,28,32)
• InChIKey: ZJUHJKLHJTXONM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6517579
• LogD (pH = 7.4): 1.0078781
• Log P: 2.462333
• Molar Refractivity: 131.366 cm^3
• Polarizability: 50.412636 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -4.71
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 10