N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2,2-dimethyloxane-4-carboxamide

• ChemBase ID: 590960
• Molecular Formular: C28H38ClN3O3
• Molecular Mass: 500.07262
• Monoisotopic Mass: 499.26016977
• SMILES: N1(c2c(Cl)cccc2)CCN(Cc2ccc(cc2)OCCCNC(=O)C2CC(OCC2)(C)C)CC1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C28H38ClN3O3/c1-28(2)20-23(12-19-35-28)27(33)30-13-5-18-34-24-10-8-22(9-11-24)21-31-14-16-32(17-15-31)26-7-4-3-6-25(26)29/h3-4,6-11,23H,5,12-21H2,1-2H3,(H,30,33)
• InChIKey: ZSZFCEUQTSVGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2,2-dimethyloxane-4-carboxamide
• IUPAC Traditional name: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2,2-dimethyloxane-4-carboxamide
• Synonyms: N-[3-(4-{[4-(2-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 15.698099
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8164415
• LogD (pH = 7.4): 4.161416
• Log P: 4.299236
• Molar Refractivity: 142.484 cm^3
• Polarizability: 55.036617 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 9
• H Acceptors: 4
• H Donor: 1
• Log P: 3.94
• LOG S: -5.88