4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(5-ethylfuran-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 352672
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(Cc2oc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C20H29N3O3/c1-5-15-6-7-16(26-15)14-22-12-9-20(10-13-22,18(24)25)23-11-8-17(21-23)19(2,3)4/h6-8,11H,5,9-10,12-14H2,1-4H3,(H,24,25)
• InChIKey: JVJXCYJZNOUKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(5-ethylfuran-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-tert-butylpyrazol-1-yl)-1-[(5-ethylfuran-2-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(5-ethyl-2-furyl)methyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.775397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.83956933
• LogD (pH = 7.4): 0.8218021
• Log P: 0.8435083
• Molar Refractivity: 111.508 cm^3
• Polarizability: 38.692608 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.74
• LOG S: -7.08
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 6