N-[3-(2-methoxyphenyl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 365158
• Molecular Formular: C23H33N3O4
• Molecular Mass: 415.52582
• Monoisotopic Mass: 415.24710655
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2c(OC)cccc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1ccccc1CCCNC(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C23H33N3O4/c1-30-20-9-3-2-7-18(20)8-4-13-24-23(29)19-11-12-22(28)26(17-19)16-6-15-25-14-5-10-21(25)27/h2-3,7,9,19H,4-6,8,10-17H2,1H3,(H,24,29)
• InChIKey: HKLAVYKUTRZDAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methoxyphenyl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(2-methoxyphenyl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• Synonyms: N-[3-(2-methoxyphenyl)propyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.514062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71655387
• LogD (pH = 7.4): 0.71655416
• Log P: 0.71655416
• Molar Refractivity: 115.0432 cm^3
• Polarizability: 44.49511 Å^3
• Polar Surface Area: 78.95 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: 1.23
• LOG S: -2.66
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 9