N-[2-(2-fluorophenyl)ethyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 354625
• Molecular Formular: C22H34FN3O
• Molecular Mass: 375.5232632
• Monoisotopic Mass: 375.26859094
• SMILES: N1(CC(C(=O)NCCc2c(F)cccc2)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCCc1ccccc1F
• InChI: InChI=1S/C22H34FN3O/c1-17(2)25-14-10-20(11-15-25)26-13-5-7-19(16-26)22(27)24-12-9-18-6-3-4-8-21(18)23/h3-4,6,8,17,19-20H,5,7,9-16H2,1-2H3,(H,24,27)
• InChIKey: QSXKBRZYURBISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)ethyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2-fluorophenyl)ethyl]-1-(1-isopropylpiperidin-4-yl)piperidine-3-carboxamide
• Synonyms: N-[2-(2-fluorophenyl)ethyl]-1'-isopropyl-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.772595
• LogD (pH = 7.4): -0.32885873
• Log P: 2.7919464
• Molar Refractivity: 109.1374 cm^3
• Polarizability: 42.244965 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -3.29
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5