1-cyclopropanecarbonyl-N-[1-(4-fluorophenyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase ID: 745720
• Molecular Formular: C21H28FN3O2
• Molecular Mass: 373.4643232
• Monoisotopic Mass: 373.21655537
• SMILES: C(=O)(N1CCC(C(=O)NC2CCN(c3ccc(cc3)F)CC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NC1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H28FN3O2/c22-17-3-5-19(6-4-17)24-13-9-18(10-14-24)23-20(26)15-7-11-25(12-8-15)21(27)16-1-2-16/h3-6,15-16,18H,1-2,7-14H2,(H,23,26)
• InChIKey: GHWHFJVGQOMDET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-N-[1-(4-fluorophenyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclopropanecarbonyl-N-[1-(4-fluorophenyl)piperidin-4-yl]piperidine-4-carboxamide
• Synonyms: 1-(cyclopropylcarbonyl)-N-[1-(4-fluorophenyl)-4-piperidinyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0891905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6815805
• LogD (pH = 7.4): 1.7464395
• Log P: 1.7473325
• Molar Refractivity: 102.9253 cm^3
• Polarizability: 39.005104 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.44
• LOG S: -3.15
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4