N-[2-(1-cycloheptylpiperidin-3-yl)ethyl]-3-methylbut-2-enamide

• ChemBase ID: 622220
• Molecular Formular: C19H34N2O
• Molecular Mass: 306.48606
• Monoisotopic Mass: 306.26711372
• SMILES: N1(CC(CCNC(=O)C=C(C)C)CCC1)C1CCCCCC1
• Canonical SMILES: CC(=CC(=O)NCCC1CCCN(C1)C1CCCCCC1)C
• InChI: InChI=1S/C19H34N2O/c1-16(2)14-19(22)20-12-11-17-8-7-13-21(15-17)18-9-5-3-4-6-10-18/h14,17-18H,3-13,15H2,1-2H3,(H,20,22)
• InChIKey: KAJLAUXDEJJENE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-cycloheptylpiperidin-3-yl)ethyl]-3-methylbut-2-enamide
• IUPAC Traditional name: N-[2-(1-cycloheptylpiperidin-3-yl)ethyl]-3-methylbut-2-enamide
• Synonyms: N-[2-(1-cycloheptylpiperidin-3-yl)ethyl]-3-methylbut-2-enamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.07
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1
• Log P: 4.25

JChem

• Molar Refractivity: 94.4511 cm^3
• Polarizability: 36.77685 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.431854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.261294
• LogD (pH = 7.4): 0.62083316
• Log P: 3.7554917