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

• ChemBase ID: 540530
• Molecular Formular: C18H23FN2O2
• Molecular Mass: 318.3858232
• Monoisotopic Mass: 318.17435621
• SMILES: C1(C(=O)N2CC(CCc3cc(F)ccc3)CCC2)(CC1)C(=O)N
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C18H23FN2O2/c19-15-5-1-3-13(11-15)6-7-14-4-2-10-21(12-14)17(23)18(8-9-18)16(20)22/h1,3,5,11,14H,2,4,6-10,12H2,(H2,20,22)
• InChIKey: LZWCXYVNDWYFFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.0043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5186064
• LogD (pH = 7.4): 2.5186064
• Log P: 2.5186064
• Molar Refractivity: 85.8259 cm^3
• Polarizability: 32.99161 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.3
• LOG S: -3.03
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 5