2-[2-(3-methoxyphenyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 361676
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1(C(c2cc(OC)ccc2)CCCC1)CC(=O)Nc1cn(nc1)C
• Canonical SMILES: COc1cccc(c1)C1CCCCN1CC(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C18H24N4O2/c1-21-12-15(11-19-21)20-18(23)13-22-9-4-3-8-17(22)14-6-5-7-16(10-14)24-2/h5-7,10-12,17H,3-4,8-9,13H2,1-2H3,(H,20,23)
• InChIKey: PZHBLMUGYWIJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.434503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6061817
• LogD (pH = 7.4): 1.8909472
• Log P: 2.0072498
• Molar Refractivity: 106.1414 cm^3
• Polarizability: 35.89292 Å^3
• Polar Surface Area: 59.39 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: 2.41
• LOG S: -3.65
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5