1-(2-methoxyacetyl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 736690
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1(ncc(c1)CNC(=O)C1CN(C(=O)COC)CCC1)c1c(C)cccc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C20H26N4O3/c1-15-6-3-4-8-18(15)24-12-16(11-22-24)10-21-20(26)17-7-5-9-23(13-17)19(25)14-27-2/h3-4,6,8,11-12,17H,5,7,9-10,13-14H2,1-2H3,(H,21,26)
• InChIKey: AFKDFELDURDDFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyacetyl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-methoxyacetyl)-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-(methoxyacetyl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.435296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2123755
• LogD (pH = 7.4): 1.2124064
• Log P: 1.2124069
• Molar Refractivity: 103.675 cm^3
• Polarizability: 39.96565 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -3.46
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6