N-(2-{1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl}ethyl)acetamide

• ChemBase ID: 464732
• Molecular Formular: C17H22F2N2O3
• Molecular Mass: 340.3649864
• Monoisotopic Mass: 340.15984901
• SMILES: C1(Oc2c(O1)ccc(CN1C(CCNC(=O)C)CCCC1)c2)(F)F
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C17H22F2N2O3/c1-12(22)20-8-7-14-4-2-3-9-21(14)11-13-5-6-15-16(10-13)24-17(18,19)23-15/h5-6,10,14H,2-4,7-9,11H2,1H3,(H,20,22)
• InChIKey: NMCKNZFJIPTOLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl}ethyl)acetamide
• IUPAC Traditional name: N-(2-{1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl}ethyl)acetamide
• Synonyms: N-(2-{1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2-piperidinyl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.452021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17907244
• LogD (pH = 7.4): 1.9490021
• Log P: 2.9225762
• Molar Refractivity: 82.5087 cm^3
• Polarizability: 32.721222 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: 2.85
• LOG S: -4.12
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5