1-[(2E)-2-methylbut-2-en-1-yl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase ID: 731945
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(C/C(=C/C)/C)CC1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1)\C
• InChI: InChI=1S/C22H27N3O2/c1-3-17(2)16-25-13-10-18(11-14-25)22(26)24-19-6-8-20(9-7-19)27-21-5-4-12-23-15-21/h3-9,12,15,18H,10-11,13-14,16H2,1-2H3,(H,24,26)/b17-3+
• InChIKey: SYEROZIPHUJNOK-IJUHEHPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-2-methylbut-2-en-1-yl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(2E)-2-methylbut-2-en-1-yl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(2E)-2-methyl-2-buten-1-yl]-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08143108
• LogD (pH = 7.4): 1.71015
• Log P: 3.3414428
• Molar Refractivity: 109.8494 cm^3
• Polarizability: 41.775677 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -4.13
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6