5-methyl-5-(4-methylpent-3-en-1-yl)-1-(pyridin-4-ylmethyl)piperidin-2-one

• ChemBase ID: 845856
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)Cc1ccncc1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1ccncc1)C
• InChI: InChI=1S/C18H26N2O/c1-15(2)5-4-9-18(3)10-6-17(21)20(14-18)13-16-7-11-19-12-8-16/h5,7-8,11-12H,4,6,9-10,13-14H2,1-3H3
• InChIKey: XPQMWPBKXRDKAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-(pyridin-4-ylmethyl)piperidin-2-one
• IUPAC Traditional name: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-(pyridin-4-ylmethyl)piperidin-2-one
• Synonyms: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-(pyridin-4-ylmethyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8885202
• LogD (pH = 7.4): 2.9965045
• Log P: 2.9981241
• Molar Refractivity: 86.8836 cm^3
• Polarizability: 33.61674 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.55
• LOG S: -3.47
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5