N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-4-(morpholin-4-yl)benzamide

• ChemBase ID: 444725
• Molecular Formular: C33H42N4O3
• Molecular Mass: 542.71158
• Monoisotopic Mass: 542.32569122
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)c3ccc(N4CCOCC4)cc3)ccc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C33H42N4O3/c1-26-6-3-9-32(27(26)2)37-17-15-35(16-18-37)25-28-7-4-8-31(24-28)40-21-5-14-34-33(38)29-10-12-30(13-11-29)36-19-22-39-23-20-36/h3-4,6-13,24H,5,14-23,25H2,1-2H3,(H,34,38)
• InChIKey: DQPDOMYULDVHEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-4-(morpholin-4-yl)benzamide
• IUPAC Traditional name: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-4-(morpholin-4-yl)benzamide
• Synonyms: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-4-(4-morpholinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.696896
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1338847
• LogD (pH = 7.4): 4.848486
• Log P: 5.3475943
• Molar Refractivity: 164.1275 cm^3
• Polarizability: 61.696823 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.37
• LOG S: -6.91
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 10