2-(1-ethylpiperidin-4-yl)-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]acetamide

• ChemBase ID: 820358
• Molecular Formular: C16H28N4O
• Molecular Mass: 292.41972
• Monoisotopic Mass: 292.22631154
• SMILES: n1n(cc(c1)C)CCCNC(=O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCCCn1ncc(c1)C
• InChI: InChI=1S/C16H28N4O/c1-3-19-9-5-15(6-10-19)11-16(21)17-7-4-8-20-13-14(2)12-18-20/h12-13,15H,3-11H2,1-2H3,(H,17,21)
• InChIKey: PKPAYVZWGJKRGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethylpiperidin-4-yl)-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-(1-ethylpiperidin-4-yl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
• Synonyms: 2-(1-ethyl-4-piperidinyl)-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.987861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1961467
• LogD (pH = 7.4): -0.62576884
• Log P: 1.028385
• Molar Refractivity: 97.3116 cm^3
• Polarizability: 33.003532 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -2.44
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7