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

• ChemBase ID: 421602
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1cnccc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCCc1cccnc1
• InChI: InChI=1S/C22H28N4O3/c1-29-20-9-3-2-8-18(20)16-26-13-12-25-22(28)19(26)14-21(27)24-11-5-7-17-6-4-10-23-15-17/h2-4,6,8-10,15,19H,5,7,11-14,16H2,1H3,(H,24,27)(H,25,28)
• InChIKey: BFJOWNWXGZCQCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.93798
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3192666
• LogD (pH = 7.4): 1.0438542
• Log P: 1.0638795
• Molar Refractivity: 110.9583 cm^3
• Polarizability: 43.169388 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.8
• LOG S: -1.64
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8