2-acetamido-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 620929
• Molecular Formular: C22H32FN3O3
• Molecular Mass: 405.5061832
• Monoisotopic Mass: 405.24277012
• SMILES: N(C(=O)CNC(=O)C)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: CC(=O)NCC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H32FN3O3/c1-17(27)24-13-22(28)26(16-20-6-4-12-29-20)14-18-8-10-25(11-9-18)15-19-5-2-3-7-21(19)23/h2-3,5,7,18,20H,4,6,8-16H2,1H3,(H,24,27)
• InChIKey: PWGVYYFXROZCCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-acetamido-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: N~2~-acetyl-N~1~-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N~1~-(tetrahydro-2-furanylmethyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.260782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.404804
• LogD (pH = 7.4): 0.3617796
• Log P: 1.0849515
• Molar Refractivity: 110.4156 cm^3
• Polarizability: 42.650177 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -2.03
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8