1-(4-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 762083
• Molecular Formular: C20H29FN2O
• Molecular Mass: 332.4554632
• Monoisotopic Mass: 332.22639178
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H29FN2O/c1-16(24)22-12-9-20(10-13-22)23-11-3-5-18(15-23)8-7-17-4-2-6-19(21)14-17/h2,4,6,14,18,20H,3,5,7-13,15H2,1H3
• InChIKey: QEHZRGZRUBRVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}piperidin-1-yl)ethanone
• Synonyms: 1'-acetyl-3-[2-(3-fluorophenyl)ethyl]-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.62729806
• LogD (pH = 7.4): 0.3450151
• Log P: 2.8248522
• Molar Refractivity: 95.8374 cm^3
• Polarizability: 36.959743 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.56
• LOG S: -3.26
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4