1-[1-(3-fluoropropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 495955
• Molecular Formular: C20H31FN4O
• Molecular Mass: 362.4847432
• Monoisotopic Mass: 362.24818985
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)CCCF
• Canonical SMILES: FCCCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H31FN4O/c21-8-3-10-24-12-6-19(7-13-24)25-11-2-5-18(16-25)20(26)23-15-17-4-1-9-22-14-17/h1,4,9,14,18-19H,2-3,5-8,10-13,15-16H2,(H,23,26)
• InChIKey: PICAIPIWUVUNRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-fluoropropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(3-fluoropropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(3-fluoropropyl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.481276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.7503414
• LogD (pH = 7.4): -2.344133
• Log P: 0.63047737
• Molar Refractivity: 102.3073 cm^3
• Polarizability: 39.53682 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -1.52
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7