N-cyclopropyl-1-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 322276
• Molecular Formular: C20H27F3N4O
• Molecular Mass: 396.4497896
• Monoisotopic Mass: 396.21369616
• SMILES: C(c1cnc(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)cc1)(F)(F)F
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ccc(cn1)C(F)(F)F)NC1CC1
• InChI: InChI=1S/C20H27F3N4O/c21-20(22,23)15-3-6-18(24-12-15)26-10-7-17(8-11-26)27-9-1-2-14(13-27)19(28)25-16-4-5-16/h3,6,12,14,16-17H,1-2,4-5,7-11,13H2,(H,25,28)
• InChIKey: MMBBCNCWCJAIKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-[5-(trifluoromethyl)pyridin-2-yl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.567247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0314848
• LogD (pH = 7.4): 0.38150764
• Log P: 2.4740455
• Molar Refractivity: 102.226 cm^3
• Polarizability: 37.96405 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -4.42
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5