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

• ChemBase ID: 570831
• Molecular Formular: C24H29FN2O2
• Molecular Mass: 396.4976632
• Monoisotopic Mass: 396.2213064
• SMILES: C(=O)(N(CC1CN(CCc2ccc(F)cc2)CCC1)C)c1ccc(C(=O)C)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C24H29FN2O2/c1-18(28)21-7-9-22(10-8-21)24(29)26(2)16-20-4-3-14-27(17-20)15-13-19-5-11-23(25)12-6-19/h5-12,20H,3-4,13-17H2,1-2H3
• InChIKey: DIHGCSUEAOHHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.866012
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.32097277
• LogD (pH = 7.4): 1.9218603
• Log P: 3.5136857
• Molar Refractivity: 115.0869 cm^3
• Polarizability: 43.43227 Å^3
• Polar Surface Area: 40.62 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: 3.07
• LOG S: -4.18
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7