3-(4-cyclopentyl-3-oxopiperazin-1-yl)-N-(2,4-dimethoxyphenyl)-3-oxopropanamide

• ChemBase ID: 379963
• Molecular Formular: C20H27N3O5
• Molecular Mass: 389.44548
• Monoisotopic Mass: 389.19507098
• SMILES: N1(C(=O)CN(C(=O)CC(=O)Nc2c(cc(cc2)OC)OC)CC1)C1CCCC1
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CC(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C20H27N3O5/c1-27-15-7-8-16(17(11-15)28-2)21-18(24)12-19(25)22-9-10-23(20(26)13-22)14-5-3-4-6-14/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3,(H,21,24)
• InChIKey: BUPJBQIIWSPVNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-cyclopentyl-3-oxopiperazin-1-yl)-N-(2,4-dimethoxyphenyl)-3-oxopropanamide
• IUPAC Traditional name: 3-(4-cyclopentyl-3-oxopiperazin-1-yl)-N-(2,4-dimethoxyphenyl)-3-oxopropanamide
• Synonyms: 3-(4-cyclopentyl-3-oxopiperazin-1-yl)-N-(2,4-dimethoxyphenyl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.418004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7298213
• LogD (pH = 7.4): 0.7298174
• Log P: 0.7298214
• Molar Refractivity: 103.9515 cm^3
• Polarizability: 39.684223 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -3.85
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6