ethyl 4-({1-[4-(2-fluorobenzamido)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate

• ChemBase ID: 553255
• Molecular Formular: C26H33FN4O3
• Molecular Mass: 468.5636232
• Monoisotopic Mass: 468.25366916
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(NC3CCN(C(=O)OCC)CC3)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C26H33FN4O3/c1-2-34-26(33)31-17-13-21(14-18-31)28-20-11-15-30(16-12-20)22-9-7-19(8-10-22)29-25(32)23-5-3-4-6-24(23)27/h3-10,20-21,28H,2,11-18H2,1H3,(H,29,32)
• InChIKey: HOYPQKYSOPTSKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({1-[4-(2-fluorobenzamido)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-({1-[4-(2-fluorobenzamido)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate
• Synonyms: ethyl 4-[(1-{4-[(2-fluorobenzoyl)amino]phenyl}-4-piperidinyl)amino]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.164907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.04913404
• LogD (pH = 7.4): 0.36435187
• Log P: 3.189434
• Molar Refractivity: 132.4874 cm^3
• Polarizability: 49.65523 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.94
• LOG S: -6.79
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5