2-{5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase ID: 528834
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: [nH]1c(cc(n1)CC(=O)O)C1CCN(Cc2sccc2)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C15H19N3O2S/c19-15(20)9-12-8-14(17-16-12)11-3-5-18(6-4-11)10-13-2-1-7-21-13/h1-2,7-8,11H,3-6,9-10H2,(H,16,17)(H,19,20)
• InChIKey: ABFKLRWQPJSWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC Traditional name: {5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• Synonyms: {5-[1-(2-thienylmethyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.731074
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46708933
• LogD (pH = 7.4): -0.47154644
• Log P: -0.463216
• Molar Refractivity: 82.8537 cm^3
• Polarizability: 31.370472 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.9
• LOG S: -4.27
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5