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

• ChemBase ID: 690607
• Molecular Formular: C24H31FN2O2
• Molecular Mass: 398.5135432
• Monoisotopic Mass: 398.23695646
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C24H31FN2O2/c1-18-16-21(8-9-23(18)29-3)24(28)26(2)17-19-10-13-27(14-11-19)15-12-20-6-4-5-7-22(20)25/h4-9,16,19H,10-15,17H2,1-3H3
• InChIKey: MVRVRWGZMVFGCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-4-methoxy-N,3-dimethylbenzamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-4-methoxy-N,3-dimethylbenzamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-4-methoxy-N,3-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3576359
• LogD (pH = 7.4): 3.1003366
• Log P: 4.2702317
• Molar Refractivity: 116.2873 cm^3
• Polarizability: 43.981407 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.07
• LOG S: -4.61
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6