4-[(4-methoxy-3-methylphenyl)methyl]-3-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-2-one

• ChemBase ID: 558064
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N1CCCCC1
• InChI: InChI=1S/C20H29N3O3/c1-15-12-16(6-7-18(15)26-2)14-23-11-8-21-20(25)17(23)13-19(24)22-9-4-3-5-10-22/h6-7,12,17H,3-5,8-11,13-14H2,1-2H3,(H,21,25)
• InChIKey: RLYUPDZDLYCVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methoxy-3-methylphenyl)methyl]-3-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-2-one
• IUPAC Traditional name: 4-[(4-methoxy-3-methylphenyl)methyl]-3-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-2-one
• Synonyms: 4-(4-methoxy-3-methylbenzyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.098453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5525025
• LogD (pH = 7.4): 1.3784804
• Log P: 1.4113125
• Molar Refractivity: 101.2265 cm^3
• Polarizability: 39.196754 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -1.49
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4