4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide

• ChemBase ID: 679978
• Molecular Formular: C19H26F2N2O2
• Molecular Mass: 352.4187464
• Monoisotopic Mass: 352.19623452
• SMILES: N1(C(=O)CCC(=O)N(C)C)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C19H26F2N2O2/c1-22(2)18(24)10-11-19(25)23-12-4-5-14(13-23)8-9-15-16(20)6-3-7-17(15)21/h3,6-7,14H,4-5,8-13H2,1-2H3
• InChIKey: ZTINAJSUILDFDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide
• IUPAC Traditional name: 4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide
• Synonyms: 4-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-N,N-dimethyl-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4060202
• LogD (pH = 7.4): 2.4060202
• Log P: 2.4060202
• Molar Refractivity: 93.1116 cm^3
• Polarizability: 35.26691 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.0
• LOG S: -3.48
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6