N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-(pyridin-3-yl)acetamide

• ChemBase ID: 342272
• Molecular Formular: C25H32FN3O2
• Molecular Mass: 425.5388832
• Monoisotopic Mass: 425.2478555
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)Cc1cccnc1
• InChI: InChI=1S/C25H32FN3O2/c26-24-8-2-1-6-22(24)18-28-12-9-20(10-13-28)17-29(19-23-7-4-14-31-23)25(30)15-21-5-3-11-27-16-21/h1-3,5-6,8,11,16,20,23H,4,7,9-10,12-15,17-19H2
• InChIKey: UQOBECXVFLYRMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23611234
• LogD (pH = 7.4): 2.0825841
• Log P: 2.8069022
• Molar Refractivity: 120.1771 cm^3
• Polarizability: 46.421432 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.99
• LOG S: -3.29
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8