3-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridine

• ChemBase ID: 823960
• Molecular Formular: C19H21FN2O
• Molecular Mass: 312.3812432
• Monoisotopic Mass: 312.16379152
• SMILES: N1(C(=O)c2cnccc2)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C19H21FN2O/c20-18-7-1-4-15(12-18)8-9-16-5-3-11-22(14-16)19(23)17-6-2-10-21-13-17/h1-2,4,6-7,10,12-13,16H,3,5,8-9,11,14H2
• InChIKey: PUQXFZZOJKMQHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC Traditional name: 3-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridine
• Synonyms: 3-({3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4296029
• LogD (pH = 7.4): 3.4344854
• Log P: 3.434548
• Molar Refractivity: 88.8999 cm^3
• Polarizability: 33.594715 Å^3
• Polar Surface Area: 33.2 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: 3.31
• LOG S: -4.53
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4