1-(2-ethylphenyl)-4-[1-(propan-2-yl)piperidine-4-carbonyl]piperazine

• ChemBase ID: 750527
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: C(=O)(N1CCN(c2c(CC)cccc2)CC1)C1CCN(CC1)C(C)C
• Canonical SMILES: CCc1ccccc1N1CCN(CC1)C(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H33N3O/c1-4-18-7-5-6-8-20(18)23-13-15-24(16-14-23)21(25)19-9-11-22(12-10-19)17(2)3/h5-8,17,19H,4,9-16H2,1-3H3
• InChIKey: XLJKFVBAGADRBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethylphenyl)-4-[1-(propan-2-yl)piperidine-4-carbonyl]piperazine
• IUPAC Traditional name: 1-(2-ethylphenyl)-4-(1-isopropylpiperidine-4-carbonyl)piperazine
• Synonyms: 1-(2-ethylphenyl)-4-[(1-isopropylpiperidin-4-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.033243693
• LogD (pH = 7.4): 1.4468576
• Log P: 3.3733025
• Molar Refractivity: 105.3438 cm^3
• Polarizability: 40.30402 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.88
• LOG S: -3.31
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4