N-(3-acetamido-4-methoxyphenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxamide

• ChemBase ID: 717160
• Molecular Formular: C20H28N4O4
• Molecular Mass: 388.46072
• Monoisotopic Mass: 388.2110554
• SMILES: C(=O)(N1CC(CN2C(=O)CCC2)CCC1)Nc1cc(NC(=O)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C)NC(=O)N1CCCC(C1)CN1CCCC1=O
• InChI: InChI=1S/C20H28N4O4/c1-14(25)21-17-11-16(7-8-18(17)28-2)22-20(27)24-10-3-5-15(13-24)12-23-9-4-6-19(23)26/h7-8,11,15H,3-6,9-10,12-13H2,1-2H3,(H,21,25)(H,22,27)
• InChIKey: VPSJQHBXCQVGED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetamido-4-methoxyphenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-acetamido-4-methoxyphenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxamide
• Synonyms: N-[3-(acetylamino)-4-methoxyphenyl]-3-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.411063
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.38766262
• LogD (pH = 7.4): 0.38765877
• Log P: 0.3876628
• Molar Refractivity: 108.0541 cm^3
• Polarizability: 40.1139 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.26
• LOG S: -3.56
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5