2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase ID: 318241
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: C(C1N(Cc2cc(OC)ccc2)CCNC1=O)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)OC)C
• InChI: InChI=1S/C22H31N5O3/c1-4-6-17-12-18(25-24-17)15-26(2)21(28)13-20-22(29)23-9-10-27(20)14-16-7-5-8-19(11-16)30-3/h5,7-8,11-12,20H,4,6,9-10,13-15H2,1-3H3,(H,23,29)(H,24,25)
• InChIKey: MLUIJSXEUGCTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• Synonyms: 2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.56583875
• LogD (pH = 7.4): 1.2991257
• Log P: 1.3243064
• Molar Refractivity: 116.0958 cm^3
• Polarizability: 44.487034 Å^3
• Polar Surface Area: 90.56 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: 2.35
• LOG S: -1.58
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 6