2-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase ID: 460212
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: N1(Cc2c(C(=O)O)cccc2)C(CCn2nccc2)CCCC1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H23N3O2/c22-18(23)17-8-2-1-6-15(17)14-20-11-4-3-7-16(20)9-13-21-12-5-10-19-21/h1-2,5-6,8,10,12,16H,3-4,7,9,11,13-14H2,(H,22,23)
• InChIKey: KWPKEIZQFDQWEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC Traditional name: 2-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid
• Synonyms: 2-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.220297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.03946818
• LogD (pH = 7.4): 0.039156057
• Log P: 0.04070651
• Molar Refractivity: 101.5269 cm^3
• Polarizability: 34.499073 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -3.73
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6