1-[2-(dimethylamino)ethyl]-5-[4-(2-ethylphenyl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase ID: 376138
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(c3c(CC)cccc3)CC2)C1)CCN(C)C
• Canonical SMILES: CCc1ccccc1N1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C22H34N4O2/c1-4-18-7-5-6-8-20(18)24-13-15-25(16-14-24)22(28)19-9-10-21(27)26(17-19)12-11-23(2)3/h5-8,19H,4,9-17H2,1-3H3
• InChIKey: KEGYCHMNUVGDGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-5-[4-(2-ethylphenyl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-5-[4-(2-ethylphenyl)piperazine-1-carbonyl]piperidin-2-one
• Synonyms: 1-[2-(dimethylamino)ethyl]-5-{[4-(2-ethylphenyl)-1-piperazinyl]carbonyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0368676
• LogD (pH = 7.4): 0.72314924
• Log P: 1.8225713
• Molar Refractivity: 113.667 cm^3
• Polarizability: 43.341454 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.69
• LOG S: -3.46
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 6