N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(4-hydroxypiperidin-1-yl)-N-methylacetamide

• ChemBase ID: 444925
• Molecular Formular: C20H30FN3O2
• Molecular Mass: 363.4695032
• Monoisotopic Mass: 363.23220544
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CC(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H30FN3O2/c1-22(20(26)15-23-11-8-18(25)9-12-23)17-6-4-10-24(14-17)13-16-5-2-3-7-19(16)21/h2-3,5,7,17-18,25H,4,6,8-15H2,1H3
• InChIKey: IXBUYKVFIIITPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(4-hydroxypiperidin-1-yl)-N-methylacetamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(4-hydroxypiperidin-1-yl)-N-methylacetamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-(4-hydroxy-1-piperidinyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5250561
• LogD (pH = 7.4): 0.43951833
• Log P: 0.978006
• Molar Refractivity: 101.4719 cm^3
• Polarizability: 39.19009 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -1.29
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5