2,2-difluoro-N-[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propan-2-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 720333
• Molecular Formular: C17H20F2N2O3
• Molecular Mass: 338.3491064
• Monoisotopic Mass: 338.14419895
• SMILES: C1(Oc2c(O1)ccc(C(=O)NC(CC1=CCCN(C1)C)C)c2)(F)F
• Canonical SMILES: CN1CCC=C(C1)CC(NC(=O)c1ccc2c(c1)OC(O2)(F)F)C
• InChI: InChI=1S/C17H20F2N2O3/c1-11(8-12-4-3-7-21(2)10-12)20-16(22)13-5-6-14-15(9-13)24-17(18,19)23-14/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,20,22)
• InChIKey: YXGOMSXGPCCCQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-N-[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propan-2-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: 2,2-difluoro-N-[1-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)propan-2-yl]-1,3-benzodioxole-5-carboxamide
• Synonyms: 2,2-difluoro-N-[1-methyl-2-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.52009
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0020811523
• LogD (pH = 7.4): 1.6736808
• Log P: 3.0844648
• Molar Refractivity: 83.9318 cm^3
• Polarizability: 32.269123 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.58
• LOG S: -4.72
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4