N-benzyl-2-[4-(4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase ID: 653407
• Molecular Formular: C27H36N4O2
• Molecular Mass: 448.60034
• Monoisotopic Mass: 448.28382641
• SMILES: N1(c2ccc(CC(=O)NCc3ccccc3)cc2)CCC(CC1)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCCN1CCCC1=O)NCc1ccccc1
• InChI: InChI=1S/C27H36N4O2/c32-26(29-21-23-6-2-1-3-7-23)20-22-9-11-25(12-10-22)30-18-13-24(14-19-30)28-15-5-17-31-16-4-8-27(31)33/h1-3,6-7,9-12,24,28H,4-5,8,13-21H2,(H,29,32)
• InChIKey: VTRWFFGTDHDZDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[4-(4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-benzyl-2-[4-(4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}piperidin-1-yl)phenyl]acetamide
• Synonyms: N-benzyl-2-[4-(4-{[3-(2-oxo-1-pyrrolidinyl)propyl]amino}-1-piperidinyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.764983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2035961
• LogD (pH = 7.4): -0.7009088
• Log P: 2.0365043
• Molar Refractivity: 133.3331 cm^3
• Polarizability: 51.173157 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.42
• LOG S: -4.38
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 10