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

• ChemBase ID: 517173
• Molecular Formular: C25H32FN3O2
• Molecular Mass: 425.5388832
• Monoisotopic Mass: 425.2478555
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)Cc1ccncc1
• InChI: InChI=1S/C25H32FN3O2/c26-24-6-2-1-4-22(24)18-28-13-9-21(10-14-28)17-29(19-23-5-3-15-31-23)25(30)16-20-7-11-27-12-8-20/h1-2,4,6-8,11-12,21,23H,3,5,9-10,13-19H2
• InChIKey: YUTCWKACSZRFLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.20382261
• LogD (pH = 7.4): 2.0820467
• Log P: 2.8069022
• Molar Refractivity: 120.1771 cm^3
• Polarizability: 46.421223 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