1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-(methylamino)ethan-1-one

• ChemBase ID: 847204
• Molecular Formular: C16H23FN2O
• Molecular Mass: 278.3650232
• Monoisotopic Mass: 278.17944159
• SMILES: N1(C(=O)CNC)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: CNCC(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C16H23FN2O/c1-18-11-16(20)19-10-4-5-13(12-19)8-9-14-6-2-3-7-15(14)17/h2-3,6-7,13,18H,4-5,8-12H2,1H3
• InChIKey: RKJJFCYBRGXKSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-(methylamino)ethan-1-one
• IUPAC Traditional name: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-(methylamino)ethanone
• Synonyms: (2-{3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.66940737
• LogD (pH = 7.4): 0.8820576
• Log P: 2.3064966
• Molar Refractivity: 78.5206 cm^3
• Polarizability: 30.326363 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.74
• LOG S: -3.57
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5