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

• ChemBase ID: 731871
• Molecular Formular: C20H27F3N4O
• Molecular Mass: 396.4497896
• Monoisotopic Mass: 396.21369616
• SMILES: c1(c(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)nccc1)C(F)(F)F
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncccc1C(F)(F)F)NC1CC1
• InChI: InChI=1S/C20H27F3N4O/c21-20(22,23)17-4-1-9-24-18(17)26-11-7-16(8-12-26)27-10-2-3-14(13-27)19(28)25-15-5-6-15/h1,4,9,14-16H,2-3,5-8,10-13H2,(H,25,28)
• InChIKey: WFAGFVASOAMMGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.490563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.079629
• LogD (pH = 7.4): 0.4495249
• Log P: 2.4740455
• Molar Refractivity: 102.226 cm^3
• Polarizability: 37.964798 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: 2.77
• LOG S: -4.46
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5