2-(1-benzothiophen-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 712070
• Molecular Formular: C27H27N3O3S2
• Molecular Mass: 505.65158
• Monoisotopic Mass: 505.14938374
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCSCC2)CCC1)Cc1sc2c(c1)cccc2
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cc2c(s1)cccc2)N1CCSCC1
• InChI: InChI=1S/C27H27N3O3S2/c31-25(28-11-13-34-14-12-28)19-6-4-10-29(16-19)22-8-3-7-21-24(22)27(33)30(26(21)32)17-20-15-18-5-1-2-9-23(18)35-20/h1-3,5,7-9,15,19H,4,6,10-14,16-17H2
• InChIKey: JLLDSKDKYAMZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(1-benzothiophen-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• Synonyms: 2-(1-benzothien-2-ylmethyl)-4-[3-(4-thiomorpholinylcarbonyl)-1-piperidinyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9886281
• LogD (pH = 7.4): 3.9886663
• Log P: 3.9886668
• Molar Refractivity: 141.5805 cm^3
• Polarizability: 54.09572 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.66
• LOG S: -6.36
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4