1-[(2-methoxyphenyl)methyl]-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 340966
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCn1nc(cc1)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCCn1ccc(n1)C
• InChI: InChI=1S/C20H26N4O3/c1-15-9-11-24(22-15)12-10-21-20(26)17-7-8-19(25)23(14-17)13-16-5-3-4-6-18(16)27-2/h3-6,9,11,17H,7-8,10,12-14H2,1-2H3,(H,21,26)
• InChIKey: KDZMKPHHZBJELH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2-methoxyphenyl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(2-methoxybenzyl)-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.360054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.81071776
• LogD (pH = 7.4): 0.8117605
• Log P: 0.81177384
• Molar Refractivity: 113.2201 cm^3
• Polarizability: 39.28422 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -3.75
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6