4-{3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 792959
• Molecular Formular: C32H36N4O4S
• Molecular Mass: 572.71764
• Monoisotopic Mass: 572.24572665
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(c3c(OCC)cccc3)CC2)CCC1)C(c1sccc1)C
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1cccs1)C
• InChI: InChI=1S/C32H36N4O4S/c1-3-40-27-13-5-4-11-25(27)33-16-18-34(19-17-33)30(37)23-9-7-15-35(21-23)26-12-6-10-24-29(26)32(39)36(31(24)38)22(2)28-14-8-20-41-28/h4-6,8,10-14,20,22-23H,3,7,9,15-19,21H2,1-2H3
• InChIKey: NSWRNSMHLQKLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-{3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[1-(thiophen-2-yl)ethyl]isoindole-1,3-dione
• Synonyms: 4-(3-{[4-(2-ethoxyphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-[1-(2-thienyl)ethyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.885619
• LogD (pH = 7.4): 4.8858733
• Log P: 4.8858767
• Molar Refractivity: 162.1653 cm^3
• Polarizability: 60.47659 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.34
• LOG S: -7.06
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 5