N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide

• ChemBase ID: 751862
• Molecular Formular: C24H37FN2O2
• Molecular Mass: 404.5611832
• Monoisotopic Mass: 404.28390665
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)CC(C)(C)C
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)CC(C)(C)C
• InChI: InChI=1S/C24H37FN2O2/c1-24(2,3)15-23(28)27(18-21-8-6-14-29-21)16-19-10-12-26(13-11-19)17-20-7-4-5-9-22(20)25/h4-5,7,9,19,21H,6,8,10-18H2,1-3H3
• InChIKey: ITYMRVWFSHFJJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide
• IUPAC Traditional name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide
• Synonyms: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-3,3-dimethyl-N-(tetrahydro-2-furanylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4326485
• LogD (pH = 7.4): 3.1992342
• Log P: 3.9224055
• Molar Refractivity: 115.8637 cm^3
• Polarizability: 45.092346 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.62
• LOG S: -3.79
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8