1-(3-chloro-5-fluorobenzoyl)-2-[2-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase ID: 551512
• Molecular Formular: C18H24ClFN2O
• Molecular Mass: 338.8473632
• Monoisotopic Mass: 338.1561193
• SMILES: C(=O)(N1C(CCN2CCCC2)CCCC1)c1cc(cc(c1)F)Cl
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C18H24ClFN2O/c19-15-11-14(12-16(20)13-15)18(23)22-9-2-1-5-17(22)6-10-21-7-3-4-8-21/h11-13,17H,1-10H2
• InChIKey: CCIOOQRWYDSQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-5-fluorobenzoyl)-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-(3-chloro-5-fluorobenzoyl)-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• Synonyms: 1-(3-chloro-5-fluorobenzoyl)-2-[2-(1-pyrrolidinyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.06915533
• LogD (pH = 7.4): 1.4612117
• Log P: 3.4125197
• Molar Refractivity: 92.1887 cm^3
• Polarizability: 35.03531 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: 2.84
• LOG S: -4.1
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4