N-cyclopropyl-1-{1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 328677
• Molecular Formular: C21H29F2N3O
• Molecular Mass: 377.4712664
• Monoisotopic Mass: 377.227869
• SMILES: C(=O)(C1CN(C2CCN(Cc3c(ccc(c3)F)F)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cc(F)ccc1F)NC1CC1
• InChI: InChI=1S/C21H29F2N3O/c22-17-3-6-20(23)16(12-17)13-25-10-7-19(8-11-25)26-9-1-2-15(14-26)21(27)24-18-4-5-18/h3,6,12,15,18-19H,1-2,4-5,7-11,13-14H2,(H,24,27)
• InChIKey: GSUXRDCSXIBGLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.805404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5258102
• LogD (pH = 7.4): -0.21353543
• Log P: 2.3381686
• Molar Refractivity: 102.6426 cm^3
• Polarizability: 39.356876 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -3.79
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5