1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 408441
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccc2c(c1)OCO2)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C21H27N3O4/c1-20(2,3)18-6-9-24(22-18)21(19(25)26)7-10-23(11-8-21)13-15-4-5-16-17(12-15)28-14-27-16/h4-6,9,12H,7-8,10-11,13-14H2,1-3H3,(H,25,26)
• InChIKey: MAPNMFJINGCFHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(3-tert-butylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2917194
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.68165827
• LogD (pH = 7.4): 0.6469509
• Log P: 0.6821427
• Molar Refractivity: 115.2103 cm^3
• Polarizability: 40.693756 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.45
• LOG S: -7.03
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5