N-methyl-2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}acetamide

• ChemBase ID: 691223
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: N1(C/C(=C/c2ccccc2)/C)CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C18H26N2O/c1-15(12-16-6-4-3-5-7-16)14-20-10-8-17(9-11-20)13-18(21)19-2/h3-7,12,17H,8-11,13-14H2,1-2H3,(H,19,21)/b15-12+
• InChIKey: AELAIFNUGHKKQL-NTCAYCPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}acetamide
• IUPAC Traditional name: N-methyl-2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}acetamide
• Synonyms: N-methyl-2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.324991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5212741
• LogD (pH = 7.4): 1.2055705
• Log P: 2.446365
• Molar Refractivity: 88.8772 cm^3
• Polarizability: 34.29497 Å^3
• Polar Surface Area: 32.34 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: 2.2
• LOG S: -3.17
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5