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

• ChemBase ID: 731340
• Molecular Formular: C20H31N3O5
• Molecular Mass: 393.47724
• Monoisotopic Mass: 393.22637111
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOCC)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CCOCCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC
• InChI: InChI=1S/C20H31N3O5/c1-4-28-12-6-9-21-18(24)13-16-20(25)22-10-11-23(16)14-15-7-5-8-17(26-2)19(15)27-3/h5,7-8,16H,4,6,9-14H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: YXOJKERTIFHATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.827227
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3779304
• LogD (pH = 7.4): 0.02733605
• Log P: 0.03596984
• Molar Refractivity: 106.2673 cm^3
• Polarizability: 41.40084 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.64
• LOG S: -0.74
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 7