2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase ID: 407618
• Molecular Formular: C20H26N4O4S
• Molecular Mass: 418.50984
• Monoisotopic Mass: 418.16747633
• SMILES: C(C1N(Cc2c(cc(cc2)OC)OC)CCNC1=O)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C20H26N4O4S/c1-23(13-18-21-7-9-29-18)19(25)11-16-20(26)22-6-8-24(16)12-14-4-5-15(27-2)10-17(14)28-3/h4-5,7,9-10,16H,6,8,11-13H2,1-3H3,(H,22,26)
• InChIKey: NNYQXGFYAUNGNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
• Synonyms: 2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.423361
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.038018003
• LogD (pH = 7.4): 0.33856884
• Log P: 0.34628606
• Molar Refractivity: 109.6545 cm^3
• Polarizability: 42.57786 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.36
• LOG S: 0.11
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 6