methyl 1-(2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxylate

• ChemBase ID: 693766
• Molecular Formular: C21H29N3O5
• Molecular Mass: 403.47206
• Monoisotopic Mass: 403.21072104
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1OC
• InChI: InChI=1S/C21H29N3O5/c1-28-18-6-4-3-5-16(18)14-24-12-9-22-20(26)17(24)13-19(25)23-10-7-15(8-11-23)21(27)29-2/h3-6,15,17H,7-14H2,1-2H3,(H,22,26)
• InChIKey: MRBSRLWIVDAZOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxylate
• Synonyms: methyl 1-{[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]acetyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.917601
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.37770522
• LogD (pH = 7.4): 0.24826168
• Log P: 0.26652968
• Molar Refractivity: 107.1943 cm^3
• Polarizability: 41.91807 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.94
• LOG S: -1.16
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5