N-(2-chloro-5-fluorophenyl)-4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

• ChemBase ID: 539456
• Molecular Formular: C18H21ClFN3O3
• Molecular Mass: 381.8290432
• Monoisotopic Mass: 381.12554745
• SMILES: C(=O)(N1CC(N(Cc2occc2)CC1)CCO)Nc1cc(ccc1Cl)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)Nc1cc(F)ccc1Cl
• InChI: InChI=1S/C18H21ClFN3O3/c19-16-4-3-13(20)10-17(16)21-18(25)23-7-6-22(14(11-23)5-8-24)12-15-2-1-9-26-15/h1-4,9-10,14,24H,5-8,11-12H2,(H,21,25)
• InChIKey: MDRLCCOVKQFUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-5-fluorophenyl)-4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(2-chloro-5-fluorophenyl)-4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• Synonyms: N-(2-chloro-5-fluorophenyl)-4-(2-furylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.782155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0485553
• LogD (pH = 7.4): 2.0757456
• Log P: 2.1329734
• Molar Refractivity: 98.2938 cm^3
• Polarizability: 36.912247 Å^3
• Polar Surface Area: 68.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -3.55
• Polar Surface Area: 68.95 Å^2
• Rotatable Bonds: 5