2-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 442629
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(cn(nc1)C)NC(=O)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23N5O3/c1-22-9-15(8-19-22)21-18(24)11-23-6-2-3-14(10-23)20-13-4-5-16-17(7-13)26-12-25-16/h4-5,7-9,14,20H,2-3,6,10-12H2,1H3,(H,21,24)
• InChIKey: WLYUTILFHVMATB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-[3-(2H-1,3-benzodioxol-5-ylamino)piperidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
• Synonyms: 2-[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.434873
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.35591635
• LogD (pH = 7.4): 0.80998254
• Log P: 0.8936117
• Molar Refractivity: 110.5143 cm^3
• Polarizability: 37.014366 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.94
• LOG S: -3.46
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 5