2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase ID: 331322
• Molecular Formular: C21H30N4O4
• Molecular Mass: 402.4873
• Monoisotopic Mass: 402.22670546
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1C(=O)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C21H30N4O4/c1-29-17-6-2-5-16(13-17)15-25-12-9-23-21(28)18(25)14-19(26)22-8-4-11-24-10-3-7-20(24)27/h2,5-6,13,18H,3-4,7-12,14-15H2,1H3,(H,22,26)(H,23,28)
• InChIKey: DIQHBXJJYJJGIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• Synonyms: 2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 42.348923 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.005437
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4049126
• LogD (pH = 7.4): -0.66902447
• Log P: -0.6436495
• Molar Refractivity: 109.1976 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -0.21