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

• ChemBase ID: 555106
• Molecular Formular: C21H29N5O4
• Molecular Mass: 415.48606
• Monoisotopic Mass: 415.22195443
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1nccc1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)NCCCn2cccn2)cc(c1)OC
• InChI: InChI=1S/C21H29N5O4/c1-29-17-11-16(12-18(13-17)30-2)15-25-10-7-23-21(28)19(25)14-20(27)22-5-3-8-26-9-4-6-24-26/h4,6,9,11-13,19H,3,5,7-8,10,14-15H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: QFPXONCRHUWJSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.792445
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.53151923
• LogD (pH = 7.4): -0.055465724
• Log P: -0.044281676
• Molar Refractivity: 123.4676 cm^3
• Polarizability: 43.42615 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.66
• LOG S: -1.56
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 8