2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-(propan-2-yl)acetamide

• ChemBase ID: 616198
• Molecular Formular: C20H31N3O5
• Molecular Mass: 393.47724
• Monoisotopic Mass: 393.22637111
• SMILES: C(C(=O)N(C(C)C)CCO)C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1cc(OC)cc(c1)OC)C(C)C
• InChI: InChI=1S/C20H31N3O5/c1-14(2)23(7-8-24)19(25)12-18-20(26)21-5-6-22(18)13-15-9-16(27-3)11-17(10-15)28-4/h9-11,14,18,24H,5-8,12-13H2,1-4H3,(H,21,26)
• InChIKey: WMJFBQKBBZOVMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-isopropylacetamide
• Synonyms: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)-N-isopropylacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: 1.93
• LOG S: -0.23
• Polar Surface Area: 91.34 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.987434
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5101841
• LogD (pH = 7.4): -0.037904195
• Log P: -0.026865315
• Molar Refractivity: 105.9662 cm^3
• Polarizability: 41.32849 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 9