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

• ChemBase ID: 320168
• Molecular Formular: C22H27FN2O
• Molecular Mass: 354.4609832
• Monoisotopic Mass: 354.21074171
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1ccccc1)C
• InChI: InChI=1S/C22H27FN2O/c1-24(22(26)20-7-3-2-4-8-20)17-19-11-14-25(15-12-19)13-10-18-6-5-9-21(23)16-18/h2-9,16,19H,10-15,17H2,1H3
• InChIKey: POBLCNRPBVYFPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 0
• Log P: 3.35

JChem

• Molar Refractivity: 104.7829 cm^3
• Polarizability: 39.698414 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.98529965
• LogD (pH = 7.4): 2.7236495
• Log P: 3.9144814