5-methyl-5-(4-methylpent-3-en-1-yl)-1-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}piperidin-2-one

• ChemBase ID: 614359
• Molecular Formular: C20H31N3O2S
• Molecular Mass: 377.54404
• Monoisotopic Mass: 377.21369825
• SMILES: c1(nc(cs1)CN1C(=O)CCC(C1)(CCC=C(C)C)C)N1CCOCC1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1csc(n1)N1CCOCC1)C
• InChI: InChI=1S/C20H31N3O2S/c1-16(2)5-4-7-20(3)8-6-18(24)23(15-20)13-17-14-26-19(21-17)22-9-11-25-12-10-22/h5,14H,4,6-13,15H2,1-3H3
• InChIKey: JBOMVQJAGFUQJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}piperidin-2-one
• IUPAC Traditional name: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}piperidin-2-one
• Synonyms: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5295017
• LogD (pH = 7.4): 3.5298502
• Log P: 3.5298545
• Molar Refractivity: 106.7031 cm^3
• Polarizability: 40.750076 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.59
• LOG S: -6.05
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6