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

• ChemBase ID: 724278
• Molecular Formular: C22H33FN2O
• Molecular Mass: 360.5086232
• Monoisotopic Mass: 360.25769191
• SMILES: N1(C(=O)CC2CCN(CC2)CC)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H33FN2O/c1-2-24-13-10-19(11-14-24)16-22(26)25-12-4-6-20(17-25)9-8-18-5-3-7-21(23)15-18/h3,5,7,15,19-20H,2,4,6,8-14,16-17H2,1H3
• InChIKey: DMUVFHZYYPBCOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.60567266
• LogD (pH = 7.4): 2.175929
• Log P: 3.8300812
• Molar Refractivity: 105.4363 cm^3
• Polarizability: 40.642822 Å^3
• Polar Surface Area: 23.55 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: 3.8
• LOG S: -4.46
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5