N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,2,4-trimethylbenzamide

• ChemBase ID: 404772
• Molecular Formular: C24H31FN2O
• Molecular Mass: 382.5141432
• Monoisotopic Mass: 382.24204184
• SMILES: C(=O)(c1c(cc(cc1)C)C)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C24H31FN2O/c1-18-8-9-22(19(2)16-18)24(28)26(3)17-20-10-13-27(14-11-20)15-12-21-6-4-5-7-23(21)25/h4-9,16,20H,10-15,17H2,1-3H3
• InChIKey: JCFWDSPXSAVIDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,2,4-trimethylbenzamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,2,4-trimethylbenzamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,2,4-trimethylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0287285
• LogD (pH = 7.4): 3.771429
• Log P: 4.941324
• Molar Refractivity: 114.8653 cm^3
• Polarizability: 43.23082 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.35
• LOG S: -5.06
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6