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

• ChemBase ID: 419704
• Molecular Formular: C25H33FN2O
• Molecular Mass: 396.5407232
• Monoisotopic Mass: 396.25769191
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)CCc1c(C)cccc1
• Canonical SMILES: CN(C(=O)CCc1ccccc1C)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C25H33FN2O/c1-20-8-3-4-10-22(20)13-14-25(29)27(2)18-21-9-7-16-28(19-21)17-15-23-11-5-6-12-24(23)26/h3-6,8,10-12,21H,7,9,13-19H2,1-2H3
• InChIKey: IAFCBLYBABTMSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9051375
• LogD (pH = 7.4): 3.6246402
• Log P: 4.8941936
• Molar Refractivity: 118.3777 cm^3
• Polarizability: 45.371613 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.49
• LOG S: -5.04
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8