3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide

• ChemBase ID: 373147
• Molecular Formular: C18H24ClFN2O
• Molecular Mass: 338.8473632
• Monoisotopic Mass: 338.1561193
• SMILES: c1(CN2CC(CCC(=O)NC3CC3)CCC2)c(F)cccc1Cl
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H24ClFN2O/c19-16-4-1-5-17(20)15(16)12-22-10-2-3-13(11-22)6-9-18(23)21-14-7-8-14/h1,4-5,13-14H,2-3,6-12H2,(H,21,23)
• InChIKey: BAAWBXBRAJQFTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide
• IUPAC Traditional name: 3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide
• Synonyms: 3-[1-(2-chloro-6-fluorobenzyl)-3-piperidinyl]-N-cyclopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.286674
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4198169
• LogD (pH = 7.4): 3.0200133
• Log P: 3.3279216
• Molar Refractivity: 91.033 cm^3
• Polarizability: 35.245895 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.13
• LOG S: -3.74
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6