N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,2,3-trimethylbenzamide

• ChemBase ID: 826548
• Molecular Formular: C24H31FN2O
• Molecular Mass: 382.5141432
• Monoisotopic Mass: 382.24204184
• SMILES: C(=O)(c1c(c(ccc1)C)C)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1C)C)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C24H31FN2O/c1-18-7-6-9-22(19(18)2)24(28)26(3)17-20-11-14-27(15-12-20)16-13-21-8-4-5-10-23(21)25/h4-10,20H,11-17H2,1-3H3
• InChIKey: FHBAEXMUILVPJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,2,3-trimethylbenzamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,2,3-trimethylbenzamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,2,3-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: 43.23075 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: 4.3
• LOG S: -4.95
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6