1-[1-(4-methylpentanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 734229
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: N1(C(=O)CCC(C)C)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: CC(CCC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C23H36N4O2/c1-18(2)5-6-22(28)27-14-9-21(10-15-27)26-12-7-20(8-13-26)23(29)25-17-19-4-3-11-24-16-19/h3-4,11,16,18,20-21H,5-10,12-15,17H2,1-2H3,(H,25,29)
• InChIKey: KASQOOQTCQISHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methylpentanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1-(4-methylpentanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1'-(4-methylpentanoyl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.485263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0648196
• LogD (pH = 7.4): -0.53647923
• Log P: 1.317207
• Molar Refractivity: 115.6444 cm^3
• Polarizability: 45.05982 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: 0.07
• LOG S: -3.23
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6