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

• ChemBase ID: 844540
• Molecular Formular: C21H29F2N3O
• Molecular Mass: 377.4712664
• Monoisotopic Mass: 377.227869
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc(c(cc3)F)F)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccc(c(c1)F)F)NC1CC1
• InChI: InChI=1S/C21H29F2N3O/c22-19-6-3-15(12-20(19)23)13-25-10-7-18(8-11-25)26-9-1-2-16(14-26)21(27)24-17-4-5-17/h3,6,12,16-18H,1-2,4-5,7-11,13-14H2,(H,24,27)
• InChIKey: TZPMNZTZVWLBMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.877812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6547403
• LogD (pH = 7.4): -0.26842
• Log P: 2.3381686
• Molar Refractivity: 102.6426 cm^3
• Polarizability: 39.354485 Å^3
• Polar Surface Area: 35.58 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: 2.0
• LOG S: -3.66
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5