1-(1-pentanoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 533316
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CCCC)CC1
• Canonical SMILES: CCCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C22H34N4O2/c1-2-3-8-21(27)25-13-9-20(10-14-25)26-12-5-7-19(17-26)22(28)24-16-18-6-4-11-23-15-18/h4,6,11,15,19-20H,2-3,5,7-10,12-14,16-17H2,1H3,(H,24,28)
• InChIKey: WFTCGEDGYXGQOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-pentanoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-pentanoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-pentanoyl-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.303408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2641518
• LogD (pH = 7.4): -0.9145822
• Log P: 1.1860954
• Molar Refractivity: 110.9418 cm^3
• Polarizability: 43.21833 Å^3
• Polar Surface Area: 65.54 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: 1.49
• LOG S: -1.99
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7