2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-N-methylacetamide

• ChemBase ID: 501029
• Molecular Formular: C14H26N2O2
• Molecular Mass: 254.36844
• Monoisotopic Mass: 254.19942808
• SMILES: N1(CC(CC=C(C)C)(CO)CCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1CCCC(C1)(CO)CC=C(C)C
• InChI: InChI=1S/C14H26N2O2/c1-12(2)5-7-14(11-17)6-4-8-16(10-14)9-13(18)15-3/h5,17H,4,6-11H2,1-3H3,(H,15,18)
• InChIKey: UBKALUMZBDTHQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-N-methylacetamide
• IUPAC Traditional name: 2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-N-methylacetamide
• Synonyms: 2-[3-(hydroxymethyl)-3-(3-methyl-2-buten-1-yl)-1-piperidinyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.024673
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5109646
• LogD (pH = 7.4): 0.17615111
• Log P: 0.6126005
• Molar Refractivity: 74.7796 cm^3
• Polarizability: 28.898024 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.8
• LOG S: -2.59
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5