3-fluoro-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylbenzamide

• ChemBase ID: 324339
• Molecular Formular: C22H26F2N2O
• Molecular Mass: 372.4514464
• Monoisotopic Mass: 372.2013199
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H26F2N2O/c1-25(22(27)19-8-4-9-20(23)14-19)15-17-6-5-12-26(16-17)13-11-18-7-2-3-10-21(18)24/h2-4,7-10,14,17H,5-6,11-13,15-16H2,1H3
• InChIKey: OKDNUXIEHNYDDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylbenzamide
• IUPAC Traditional name: 3-fluoro-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylbenzamide
• Synonyms: 3-fluoro-N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Polarizability: 39.36308 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1319265
• LogD (pH = 7.4): 2.8590403
• Log P: 4.09874
• Molar Refractivity: 104.9005 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 0
• Log P: 3.57
• LOG S: -4.46