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

• ChemBase ID: 461441
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(OC)ccc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C21H29N3O4/c1-28-18-6-2-5-16(13-18)14-22-21(27)17-8-9-20(26)24(15-17)12-4-11-23-10-3-7-19(23)25/h2,5-6,13,17H,3-4,7-12,14-15H2,1H3,(H,22,27)
• InChIKey: QJPZLHLLXNYMBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.238338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.016675938
• LogD (pH = 7.4): -0.016675737
• Log P: -0.016675727
• Molar Refractivity: 105.6872 cm^3
• Polarizability: 40.819653 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.67
• LOG S: -1.67
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7