N-{1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl}pyridin-2-amine

• ChemBase ID: 593418
• Molecular Formular: C22H26FN3O
• Molecular Mass: 367.4597432
• Monoisotopic Mass: 367.20599069
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCC(Nc2ncccc2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C22H26FN3O/c1-21(2)15-22(21,16-6-8-17(23)9-7-16)20(27)26-13-10-18(11-14-26)25-19-5-3-4-12-24-19/h3-9,12,18H,10-11,13-15H2,1-2H3,(H,24,25)
• InChIKey: SVSIVAGKFMIILZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl}pyridin-2-amine
• IUPAC Traditional name: N-{1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl}pyridin-2-amine
• Synonyms: N-(1-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-4-piperidinyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.2134187
• Log P: 3.2758923
• Molar Refractivity: 105.366 cm^3
• Polarizability: 39.82068 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2871268

供应商提供(Chembridge)

• Log P: 3.92
• LOG S: -5.23
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1