N-({4-[(dimethylamino)methyl]phenyl}methyl)cyclohex-3-ene-1-carboxamide

• ChemBase ID: 587655
• Molecular Formular: C17H24N2O
• Molecular Mass: 272.38526
• Monoisotopic Mass: 272.1888634
• SMILES: C(=O)(NCc1ccc(CN(C)C)cc1)C1CC=CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)CNC(=O)C1CCC=CC1)C
• InChI: InChI=1S/C17H24N2O/c1-19(2)13-15-10-8-14(9-11-15)12-18-17(20)16-6-4-3-5-7-16/h3-4,8-11,16H,5-7,12-13H2,1-2H3,(H,18,20)
• InChIKey: GYEFZEZEZZBQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(dimethylamino)methyl]phenyl}methyl)cyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: N-({4-[(dimethylamino)methyl]phenyl}methyl)cyclohex-3-ene-1-carboxamide
• Synonyms: N-{4-[(dimethylamino)methyl]benzyl}-3-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932068
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.54956836
• LogD (pH = 7.4): 1.0780586
• Log P: 2.6108382
• Molar Refractivity: 84.8367 cm^3
• Polarizability: 32.366074 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: 2.33
• LOG S: -2.48
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4