5-[({[3-(2-{4-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one

• ChemBase ID: 488742
• Molecular Formular: C29H38N4O4
• Molecular Mass: 506.63642
• Monoisotopic Mass: 506.28930572
• SMILES: N1(C(=O)/C=C/c2ccc(cc2)OC)CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCN(CC1)CCOc1cccc(c1)CN(CC1CCC(=O)N1)C
• InChI: InChI=1S/C29H38N4O4/c1-31(22-25-9-12-28(34)30-25)21-24-4-3-5-27(20-24)37-19-18-32-14-16-33(17-15-32)29(35)13-8-23-6-10-26(36-2)11-7-23/h3-8,10-11,13,20,25H,9,12,14-19,21-22H2,1-2H3,(H,30,34)/b13-8+
• InChIKey: BLJAERYQAZPFJX-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({[3-(2-{4-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[({[3-(2-{4-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• Synonyms: 5-{[[3-(2-{4-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-1-piperazinyl}ethoxy)benzyl](methyl)amino]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.288274
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6307273
• LogD (pH = 7.4): 1.3278707
• Log P: 2.3600233
• Molar Refractivity: 146.2428 cm^3
• Polarizability: 56.42121 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.37
• LOG S: -2.21
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 10