1-cyclobutanecarbonyl-N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]piperidine-4-carboxamide

• ChemBase ID: 362571
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NC(c2cnccc2)CC(C)(C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C22H33N3O2/c1-22(2,3)14-19(18-8-5-11-23-15-18)24-20(26)16-9-12-25(13-10-16)21(27)17-6-4-7-17/h5,8,11,15-17,19H,4,6-7,9-10,12-14H2,1-3H3,(H,24,26)
• InChIKey: INJLEAPPXJYZJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclobutanecarbonyl-N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclobutylcarbonyl)-N-[3,3-dimethyl-1-(3-pyridinyl)butyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.466927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5400083
• LogD (pH = 7.4): 2.6078496
• Log P: 2.608806
• Molar Refractivity: 106.3835 cm^3
• Polarizability: 41.690613 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -2.56
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6