N-ethyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase ID: 327505
• Molecular Formular: C23H36N4O3
• Molecular Mass: 416.55694
• Monoisotopic Mass: 416.27874103
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC)CCN1CCCC1
• InChI: InChI=1S/C23H36N4O3/c1-4-26(14-13-25-10-5-6-11-25)22(28)16-20-23(29)24-9-12-27(20)17-19-7-8-21(30-3)18(2)15-19/h7-8,15,20H,4-6,9-14,16-17H2,1-3H3,(H,24,29)
• InChIKey: WHCHCIPGQITYAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC Traditional name: N-ethyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• Synonyms: N-ethyl-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068861
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5383036
• LogD (pH = 7.4): -0.005450199
• Log P: 1.3421963
• Molar Refractivity: 119.3932 cm^3
• Polarizability: 46.244957 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.6
• LOG S: -0.73
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7