N-[(2,5-dimethoxyphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 716031
• Molecular Formular: C22H31N3O5
• Molecular Mass: 417.49864
• Monoisotopic Mass: 417.22637111
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(ccc(c2)OC)OC)C1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc(cc1CNC(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O)OC
• InChI: InChI=1S/C22H31N3O5/c1-29-18-7-8-19(30-2)17(13-18)14-23-22(28)16-6-9-21(27)25(15-16)12-4-11-24-10-3-5-20(24)26/h7-8,13,16H,3-6,9-12,14-15H2,1-2H3,(H,23,28)
• InChIKey: WEIJIRVICRZPCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dimethoxyphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[(2,5-dimethoxyphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• Synonyms: N-(2,5-dimethoxybenzyl)-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102018
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1743472
• LogD (pH = 7.4): -0.174347
• Log P: -0.174347
• Molar Refractivity: 112.1504 cm^3
• Polarizability: 43.356544 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -1.63
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 7