ethyl 4-[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase ID: 739858
• Molecular Formular: C23H34FN3O3
• Molecular Mass: 419.5327632
• Monoisotopic Mass: 419.25842018
• SMILES: N1(C(=O)OCC)CCC(N2CC(CCC(=O)NCc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C23H34FN3O3/c1-2-30-23(29)26-14-11-20(12-15-26)27-13-5-6-18(17-27)9-10-22(28)25-16-19-7-3-4-8-21(19)24/h3-4,7-8,18,20H,2,5-6,9-17H2,1H3,(H,25,28)
• InChIKey: QNIAAFPKSWOAQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]piperidine-1-carboxylate
• Synonyms: ethyl 3-{3-[(2-fluorobenzyl)amino]-3-oxopropyl}-1,4'-bipiperidine-1'-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.201204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8512082
• LogD (pH = 7.4): 0.54942083
• Log P: 2.488112
• Molar Refractivity: 115.1115 cm^3
• Polarizability: 44.48594 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: 3.05
• LOG S: -5.44
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6