2-(5-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase ID: 621942
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: [nH]1c(cc(n1)CC(=O)O)C1CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O5/c23-18(8-12-1-2-16-17(7-12)27-11-26-16)22-5-3-13(4-6-22)15-9-14(20-21-15)10-19(24)25/h1-2,7,9,13H,3-6,8,10-11H2,(H,20,21)(H,24,25)
• InChIKey: YLTPJPHYKJDPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC Traditional name: (5-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• Synonyms: {5-[1-(1,3-benzodioxol-5-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.05962
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.14049838
• LogD (pH = 7.4): -1.8105602
• Log P: 1.3156563
• Molar Refractivity: 96.1112 cm^3
• Polarizability: 36.837353 Å^3
• Polar Surface Area: 104.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.23
• LOG S: -2.96
• Polar Surface Area: 104.75 Å^2
• Rotatable Bonds: 5