N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide

• ChemBase ID: 398641
• Molecular Formular: C18H27FN2O
• Molecular Mass: 306.4181832
• Monoisotopic Mass: 306.21074171
• SMILES: N1(Cc2c(F)cccc2)CC(CNC(=O)C(C)(C)C)CCC1
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H27FN2O/c1-18(2,3)17(22)20-11-14-7-6-10-21(12-14)13-15-8-4-5-9-16(15)19/h4-5,8-9,14H,6-7,10-13H2,1-3H3,(H,20,22)
• InChIKey: DEUZAGRDPRXXSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide
• Synonyms: N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.304661
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8680365
• LogD (pH = 7.4): 2.637439
• Log P: 3.389063
• Molar Refractivity: 88.0643 cm^3
• Polarizability: 34.078087 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.49
• LOG S: -3.56
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5