N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase ID: 348007
• Molecular Formular: C34H42N4O3
• Molecular Mass: 554.72228
• Monoisotopic Mass: 554.32569122
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCCCOc1cc(CN2CCN(c3c(c(ccc3)C)C)CC2)ccc1
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C34H42N4O3/c1-26-9-6-14-32(27(26)2)37-18-16-36(17-19-37)23-28-10-7-13-31(21-28)41-20-8-15-35-33(39)25-38-24-30(22-34(38)40)29-11-4-3-5-12-29/h3-7,9-14,21,30H,8,15-20,22-25H2,1-2H3,(H,35,39)
• InChIKey: JWLWZLVDJGLWGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• Synonyms: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.320182
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2343411
• LogD (pH = 7.4): 3.9489408
• Log P: 4.448049
• Molar Refractivity: 165.116 cm^3
• Polarizability: 63.13631 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.32
• LOG S: -6.36
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 11