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

• ChemBase ID: 691458
• Molecular Formular: C19H30ClN3O2
• Molecular Mass: 367.9134
• Monoisotopic Mass: 367.2026549
• SMILES: C(=O)(N1CC(N(CC1)CC(C)C)CCO)Nc1c(cc(cc1)Cl)CC
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)C(=O)Nc1ccc(cc1CC)Cl
• InChI: InChI=1S/C19H30ClN3O2/c1-4-15-11-16(20)5-6-18(15)21-19(25)23-9-8-22(12-14(2)3)17(13-23)7-10-24/h5-6,11,14,17,24H,4,7-10,12-13H2,1-3H3,(H,21,25)
• InChIKey: GTPPIRPCDXZYBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.480161
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.92699313
• LogD (pH = 7.4): 2.6926587
• Log P: 3.407845
• Molar Refractivity: 104.4603 cm^3
• Polarizability: 39.806355 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.59
• LOG S: -4.95
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6