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

• ChemBase ID: 702636
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1CCCCC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCN1CCCCC1
• InChI: InChI=1S/C21H32N4O3/c1-28-19-8-4-3-7-17(19)16-25-14-10-23-21(27)18(25)15-20(26)22-9-13-24-11-5-2-6-12-24/h3-4,7-8,18H,2,5-6,9-16H2,1H3,(H,22,26)(H,23,27)
• InChIKey: AMBREQHTCLARHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.030397
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7820594
• LogD (pH = 7.4): -0.38788962
• Log P: 0.6928596
• Molar Refractivity: 109.3077 cm^3
• Polarizability: 42.64037 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.63
• LOG S: -0.16
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7