1-(1,4-dioxane-2-carbonyl)-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 455073
• Molecular Formular: C18H21N3O6
• Molecular Mass: 375.37584
• Monoisotopic Mass: 375.14303541
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(C(=O)C2OCCOC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1)C1COCCO1
• InChI: InChI=1S/C18H21N3O6/c22-16(15-12-25-10-11-27-15)20-7-4-18(5-8-20,17(23)24)21-6-3-13(19-21)14-2-1-9-26-14/h1-3,6,9,15H,4-5,7-8,10-12H2,(H,23,24)
• InChIKey: OKDCXGIWJQBNQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-dioxane-2-carbonyl)-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1,4-dioxane-2-carbonyl)-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
• Synonyms: 1-(1,4-dioxan-2-ylcarbonyl)-4-[3-(2-furyl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1277714
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1138408
• LogD (pH = 7.4): -2.8077917
• Log P: 0.27359343
• Molar Refractivity: 103.2364 cm^3
• Polarizability: 36.96453 Å^3
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.82
• LOG S: -2.64
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 4