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

• ChemBase ID: 603203
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)Cc1ncc[nH]1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1ncc[nH]1)C
• InChI: InChI=1S/C16H25N3O/c1-13(2)5-4-7-16(3)8-6-15(20)19(12-16)11-14-17-9-10-18-14/h5,9-10H,4,6-8,11-12H2,1-3H3,(H,17,18)
• InChIKey: BSAPEALJAGHWHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.607089
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5402484
• LogD (pH = 7.4): 2.1457856
• Log P: 2.170493
• Molar Refractivity: 81.3223 cm^3
• Polarizability: 31.318272 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.95
• LOG S: -4.05
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5