N-[(1-cyclopentylpiperidin-3-yl)methyl]-4,4,4-trifluoro-N-[2-(piperidin-1-yl)ethyl]butanamide

• ChemBase ID: 849671
• Molecular Formular: C22H38F3N3O
• Molecular Mass: 417.5518296
• Monoisotopic Mass: 417.29669751
• SMILES: N1(CC(CN(C(=O)CCC(F)(F)F)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: O=C(N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1)CCC(F)(F)F
• InChI: InChI=1S/C22H38F3N3O/c23-22(24,25)11-10-21(29)28(16-15-26-12-4-1-5-13-26)18-19-7-6-14-27(17-19)20-8-2-3-9-20/h19-20H,1-18H2
• InChIKey: KCLVBRUYZNKTBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopentylpiperidin-3-yl)methyl]-4,4,4-trifluoro-N-[2-(piperidin-1-yl)ethyl]butanamide
• IUPAC Traditional name: N-[(1-cyclopentylpiperidin-3-yl)methyl]-4,4,4-trifluoro-N-[2-(piperidin-1-yl)ethyl]butanamide
• Synonyms: N-[(1-cyclopentyl-3-piperidinyl)methyl]-4,4,4-trifluoro-N-[2-(1-piperidinyl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.733276
• LogD (pH = 7.4): 0.089536764
• Log P: 3.505006
• Molar Refractivity: 111.0151 cm^3
• Polarizability: 42.48011 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.48
• LOG S: -3.3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 8