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

• ChemBase ID: 349439
• Molecular Formular: C24H29FN2O
• Molecular Mass: 380.4982632
• Monoisotopic Mass: 380.22639178
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)c1ccc(C=C)cc1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C24H29FN2O/c1-3-19-10-12-22(13-11-19)24(28)26(2)17-20-7-6-15-27(18-20)16-14-21-8-4-5-9-23(21)25/h3-5,8-13,20H,1,6-7,14-18H2,2H3
• InChIKey: WIYYGUPYRZGVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.87
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 0
• Log P: 4.08

JChem

• Molar Refractivity: 114.3704 cm^3
• Polarizability: 43.219116 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7137351
• LogD (pH = 7.4): 3.4367714
• Log P: 4.69274