N-(2-chloro-5-methylphenyl)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazine-1-carboxamide

• ChemBase ID: 742294
• Molecular Formular: C18H28ClN3O2
• Molecular Mass: 353.88682
• Monoisotopic Mass: 353.18700483
• SMILES: C(=O)(N1CC(N(CC1)CC(C)C)CCO)Nc1c(ccc(c1)C)Cl
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)C(=O)Nc1cc(C)ccc1Cl
• InChI: InChI=1S/C18H28ClN3O2/c1-13(2)11-21-7-8-22(12-15(21)6-9-23)18(24)20-17-10-14(3)4-5-16(17)19/h4-5,10,13,15,23H,6-9,11-12H2,1-3H3,(H,20,24)
• InChIKey: UDJPYPLLGQMXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-5-methylphenyl)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(2-chloro-5-methylphenyl)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazine-1-carboxamide
• Synonyms: N-(2-chloro-5-methylphenyl)-3-(2-hydroxyethyl)-4-isobutylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.058827
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5121296
• LogD (pH = 7.4): 2.2743514
• Log P: 2.9632764
• Molar Refractivity: 99.8593 cm^3
• Polarizability: 37.98132 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.66
• LOG S: -4.05
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5