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

• ChemBase ID: 852922
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1nccc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCCn1cccn1
• InChI: InChI=1S/C20H27N5O3/c1-28-18-7-3-2-6-16(18)15-24-13-10-22-20(27)17(24)14-19(26)21-8-4-11-25-12-5-9-23-25/h2-3,5-7,9,12,17H,4,8,10-11,13-15H2,1H3,(H,21,26)(H,22,27)
• InChIKey: QHKLJOJNHCIZQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.941801
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5389036
• LogD (pH = 7.4): 0.09469385
• Log P: 0.11338959
• Molar Refractivity: 117.0044 cm^3
• Polarizability: 40.892048 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.57
• LOG S: -1.36
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 8