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

• ChemBase ID: 396038
• Molecular Formular: C27H27N3O4S
• Molecular Mass: 489.58598
• Monoisotopic Mass: 489.17222736
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCOCC2)CCC1)Cc1sc2c(c1)cccc2
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cc2c(s1)cccc2)N1CCOCC1
• InChI: InChI=1S/C27H27N3O4S/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: HMVBQOZOLIQADR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.408969
• LogD (pH = 7.4): 3.409007
• Log P: 3.4090075
• Molar Refractivity: 135.2949 cm^3
• Polarizability: 51.734093 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.93
• LOG S: -4.79
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4