N-(2-{1-[(2E)-2-methylpent-2-en-1-yl]piperidin-3-yl}ethyl)acetamide

• ChemBase ID: 502936
• Molecular Formular: C15H28N2O
• Molecular Mass: 252.39562
• Monoisotopic Mass: 252.22016353
• SMILES: N1(C/C(=C/CC)/C)CC(CCNC(=O)C)CCC1
• Canonical SMILES: CC/C=C(/CN1CCCC(C1)CCNC(=O)C)\C
• InChI: InChI=1S/C15H28N2O/c1-4-6-13(2)11-17-10-5-7-15(12-17)8-9-16-14(3)18/h6,15H,4-5,7-12H2,1-3H3,(H,16,18)/b13-6+
• InChIKey: RLKJTWOUNDOAFN-AWNIVKPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(2E)-2-methylpent-2-en-1-yl]piperidin-3-yl}ethyl)acetamide
• IUPAC Traditional name: N-(2-{1-[(2E)-2-methylpent-2-en-1-yl]piperidin-3-yl}ethyl)acetamide
• Synonyms: N-(2-{1-[(2E)-2-methylpent-2-en-1-yl]piperidin-3-yl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.314064
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4450673
• LogD (pH = 7.4): -0.13387187
• Log P: 1.931178
• Molar Refractivity: 77.9519 cm^3
• Polarizability: 30.13216 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.5
• LOG S: -3.18
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6