2,2-difluoro-N-[(1-propyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-2H-1,3-benzodioxole-4-carboxamide

• ChemBase ID: 760157
• Molecular Formular: C17H20F2N2O3
• Molecular Mass: 338.3491064
• Monoisotopic Mass: 338.14419895
• SMILES: C1(Oc2c(C(=O)NCC3=CCN(CC3)CCC)cccc2O1)(F)F
• Canonical SMILES: CCCN1CCC(=CC1)CNC(=O)c1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C17H20F2N2O3/c1-2-8-21-9-6-12(7-10-21)11-20-16(22)13-4-3-5-14-15(13)24-17(18,19)23-14/h3-6H,2,7-11H2,1H3,(H,20,22)
• InChIKey: NFOGWFDTROTYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-N-[(1-propyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-2H-1,3-benzodioxole-4-carboxamide
• IUPAC Traditional name: 2,2-difluoro-N-[(1-propyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-1,3-benzodioxole-4-carboxamide
• Synonyms: 2,2-difluoro-N-[(1-propyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-1,3-benzodioxole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.471611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3489475E-4
• LogD (pH = 7.4): 1.530619
• Log P: 3.258559
• Molar Refractivity: 84.0306 cm^3
• Polarizability: 32.27176 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.08
• LOG S: -5.16
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5