1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 570391
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: n1(ncc(c1)C1=CCN(Cc2cc3c(OCO3)cc2)CC1)C(C)(C)C
• Canonical SMILES: CC(n1ncc(c1)C1=CCN(CC1)Cc1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C20H25N3O2/c1-20(2,3)23-13-17(11-21-23)16-6-8-22(9-7-16)12-15-4-5-18-19(10-15)25-14-24-18/h4-6,10-11,13H,7-9,12,14H2,1-3H3
• InChIKey: AEDQHUWUMAOXRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 110.5582 cm^3
• Polarizability: 38.155056 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0767614
• LogD (pH = 7.4): 2.756955
• Log P: 3.1799462

供应商提供(Chembridge)

• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 3.39
• LOG S: -3.56