2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-{4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 766999
• Molecular Formular: C30H35N5O2S
• Molecular Mass: 529.6962
• Monoisotopic Mass: 529.25114639
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C2CCN(CC2)CCc2ccccc2)CC1)Cc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C30H35N5O2S/c1-22-21-38-27(31-22)20-35-29(36)25-8-5-9-26(28(25)30(35)37)34-18-16-33(17-19-34)24-11-14-32(15-12-24)13-10-23-6-3-2-4-7-23/h2-9,21,24H,10-20H2,1H3
• InChIKey: HHIKEOABTJPQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-{4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-{4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-1-yl}isoindole-1,3-dione
• Synonyms: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-{4-[1-(2-phenylethyl)-4-piperidinyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.96819
• LogD (pH = 7.4): 1.3895702
• Log P: 3.5000055
• Molar Refractivity: 153.2484 cm^3
• Polarizability: 57.6058 Å^3
• Polar Surface Area: 59.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.54
• LOG S: -5.01
• Polar Surface Area: 59.99 Å^2
• Rotatable Bonds: 7