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

• ChemBase ID: 398276
• Molecular Formular: C24H30FN3O2
• Molecular Mass: 411.5123032
• Monoisotopic Mass: 411.23220544
• SMILES: C(=O)(N(CC1CN(CCc2ccc(F)cc2)CCC1)C)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C24H30FN3O2/c1-18(29)26-23-7-3-6-21(15-23)24(30)27(2)16-20-5-4-13-28(17-20)14-12-19-8-10-22(25)11-9-19/h3,6-11,15,20H,4-5,12-14,16-17H2,1-2H3,(H,26,29)
• InChIKey: MQSGBXKYLGZAAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.988422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.003918288
• LogD (pH = 7.4): 1.5924919
• Log P: 3.1937485
• Molar Refractivity: 119.5471 cm^3
• Polarizability: 44.580345 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -5.03
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7