2-[4-(propan-2-yloxy)phenyl]-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}acetic acid

• ChemBase ID: 863276
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1(C(C(=O)O)c2ccc(OC(C)C)cc2)CCC(CC1)CCn1nccc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(N1CCC(CC1)CCn1cccn1)C(=O)O)C
• InChI: InChI=1S/C21H29N3O3/c1-16(2)27-19-6-4-18(5-7-19)20(21(25)26)23-13-8-17(9-14-23)10-15-24-12-3-11-22-24/h3-7,11-12,16-17,20H,8-10,13-15H2,1-2H3,(H,25,26)
• InChIKey: ITXOUUAAUMSALK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yloxy)phenyl]-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}acetic acid
• IUPAC Traditional name: (4-isopropoxyphenyl)({4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl})acetic acid
• Synonyms: (4-isopropoxyphenyl){4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.271908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5551138
• LogD (pH = 7.4): 0.55210906
• Log P: 0.555152
• Molar Refractivity: 115.9816 cm^3
• Polarizability: 40.729218 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -5.22
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 8