N,N-diethyl-1-{3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperidine-3-carboxamide

• ChemBase ID: 372504
• Molecular Formular: C28H37N3O3
• Molecular Mass: 463.61168
• Monoisotopic Mass: 463.28349206
• SMILES: C1(C(=O)N(CC)CC)CN(C(=O)CCC2(NC(=O)CC2)Cc2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)CCC1(CCC(=O)N1)Cc1cccc2c1cccc2)CC
• InChI: InChI=1S/C28H37N3O3/c1-3-30(4-2)27(34)23-12-8-18-31(20-23)26(33)15-17-28(16-14-25(32)29-28)19-22-11-7-10-21-9-5-6-13-24(21)22/h5-7,9-11,13,23H,3-4,8,12,14-20H2,1-2H3,(H,29,32)
• InChIKey: QKIRZIVPBILBRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-{3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperidine-3-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-{3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperidine-3-carboxamide
• Synonyms: N,N-diethyl-1-{3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.317491
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.633647
• LogD (pH = 7.4): 2.633648
• Log P: 2.633648
• Molar Refractivity: 134.1308 cm^3
• Polarizability: 53.152523 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.51
• LOG S: -3.07
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6