1-(1-benzofuran-2-ylmethyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 843041
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2oc3c(c2)cccc3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cc2c(o1)cccc2)n1cccn1
• InChI: InChI=1S/C18H19N3O3/c22-17(23)18(21-9-3-8-19-21)6-10-20(11-7-18)13-15-12-14-4-1-2-5-16(14)24-15/h1-5,8-9,12H,6-7,10-11,13H2,(H,22,23)
• InChIKey: HOQGVPXPWFAWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-ylmethyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1-benzofuran-2-ylmethyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(1-benzofuran-2-ylmethyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6915364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79706514
• LogD (pH = 7.4): -0.80095166
• Log P: -0.79352427
• Molar Refractivity: 99.8681 cm^3
• Polarizability: 35.30049 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.36
• LOG S: -5.66
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 4