1-(3-methylbutyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase ID: 522155
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C(=O)(C1N(CCC(C)C)CCCC1)Nc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: CC(CCN1CCCCC1C(=O)Nc1ccc(cc1)Oc1cccnc1)C
• InChI: InChI=1S/C22H29N3O2/c1-17(2)12-15-25-14-4-3-7-21(25)22(26)24-18-8-10-19(11-9-18)27-20-6-5-13-23-16-20/h5-6,8-11,13,16-17,21H,3-4,7,12,14-15H2,1-2H3,(H,24,26)
• InChIKey: UKRXLKSGUJDVER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-(3-methylbutyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• Synonyms: 1-(3-methylbutyl)-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.691304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3709767
• LogD (pH = 7.4): 3.1914785
• Log P: 4.05831
• Molar Refractivity: 108.7434 cm^3
• Polarizability: 42.014282 Å^3
• Polar Surface Area: 54.46 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: 4.99
• LOG S: -4.02
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6