3-[4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase ID: 479085
• Molecular Formular: C22H31FN4O3
• Molecular Mass: 418.5049432
• Monoisotopic Mass: 418.23801909
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C22H31FN4O3/c23-19-6-3-17(4-7-19)14-25-20(28)8-5-16-9-12-26(13-10-16)21(29)18-2-1-11-27(15-18)22(24)30/h3-4,6-7,16,18H,1-2,5,8-15H2,(H2,24,30)(H,25,28)
• InChIKey: OSOYVGSKOACUAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]piperidine-1-carboxamide
• Synonyms: 3-[(4-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)carbonyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.788454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9431344
• LogD (pH = 7.4): 0.94313514
• Log P: 0.9431352
• Molar Refractivity: 111.8854 cm^3
• Polarizability: 42.811073 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.41
• LOG S: -3.55
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 6