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

• ChemBase ID: 369295
• Molecular Formular: C23H36FN3O2
• Molecular Mass: 405.5492432
• Monoisotopic Mass: 405.27915563
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)CN1CCC(CC1)O
• Canonical SMILES: CCN(C(=O)CN1CCC(CC1)O)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H36FN3O2/c1-2-27(23(29)18-26-13-9-22(28)10-14-26)17-20-6-4-11-25(16-20)12-8-19-5-3-7-21(24)15-19/h3,5,7,15,20,22,28H,2,4,6,8-14,16-18H2,1H3
• InChIKey: UZBTXGNANGUCPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.145768
• LogD (pH = 7.4): 0.1451736
• Log P: 1.6682297
• Molar Refractivity: 115.9155 cm^3
• Polarizability: 44.634205 Å^3
• Polar Surface Area: 47.02 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: 2.27
• LOG S: -2.45
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7