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

• ChemBase ID: 450245
• Molecular Formular: C21H25FN2O
• Molecular Mass: 340.4344032
• Monoisotopic Mass: 340.19509165
• SMILES: N1(C(=O)CCc2ccncc2)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C21H25FN2O/c22-20-5-1-3-18(15-20)6-7-19-4-2-14-24(16-19)21(25)9-8-17-10-12-23-13-11-17/h1,3,5,10-13,15,19H,2,4,6-9,14,16H2
• InChIKey: MQFMZIHXEJLDJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• Synonyms: 4-(3-{3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}-3-oxopropyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7427163
• LogD (pH = 7.4): 3.857541
• Log P: 3.859282
• Molar Refractivity: 97.5523 cm^3
• Polarizability: 37.48923 Å^3
• Polar Surface Area: 33.2 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: 3.19
• LOG S: -4.95
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6