3-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}benzonitrile

• ChemBase ID: 607402
• Molecular Formular: C21H21FN2O
• Molecular Mass: 336.4026432
• Monoisotopic Mass: 336.16379152
• SMILES: N1(C(=O)c2cc(C#N)ccc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H21FN2O/c22-20-10-8-16(9-11-20)6-7-17-4-2-12-24(15-17)21(25)19-5-1-3-18(13-19)14-23/h1,3,5,8-11,13,17H,2,4,6-7,12,15H2
• InChIKey: ZKXHADHRSMHSHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}benzonitrile
• IUPAC Traditional name: 3-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}benzonitrile
• Synonyms: 3-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5083165
• LogD (pH = 7.4): 4.5083165
• Log P: 4.5083165
• Molar Refractivity: 96.7784 cm^3
• Polarizability: 36.318657 Å^3
• Polar Surface Area: 44.1 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: 3.58
• LOG S: -4.97
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 4