1-cycloheptyl-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide

• ChemBase ID: 391858
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(CC(C(=O)NCCCCc2ncccc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCCCc1ccccn1
• InChI: InChI=1S/C22H33N3O2/c26-21-14-13-18(17-25(21)20-11-3-1-2-4-12-20)22(27)24-16-8-6-10-19-9-5-7-15-23-19/h5,7,9,15,18,20H,1-4,6,8,10-14,16-17H2,(H,24,27)
• InChIKey: QPXRBNOCVVKLFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-cycloheptyl-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide
• Synonyms: 1-cycloheptyl-6-oxo-N-[4-(2-pyridinyl)butyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.787652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3537617
• LogD (pH = 7.4): 2.6798584
• Log P: 2.6863751
• Molar Refractivity: 106.1645 cm^3
• Polarizability: 41.618412 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -4.84
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7