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

• ChemBase ID: 379962
• Molecular Formular: C30H32N4O3S
• Molecular Mass: 528.66508
• Monoisotopic Mass: 528.2195119
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3ccc(cc3)C)CC2)CC1)Cc1cscc1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cscc1
• InChI: InChI=1S/C30H32N4O3S/c1-21-5-7-24(8-6-21)31-14-16-33(17-15-31)28(35)23-9-12-32(13-10-23)26-4-2-3-25-27(26)30(37)34(29(25)36)19-22-11-18-38-20-22/h2-8,11,18,20,23H,9-10,12-17,19H2,1H3
• InChIKey: HRKYNHNXCZNCTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.48545
• LogD (pH = 7.4): 4.495115
• Log P: 4.4952393
• Molar Refractivity: 151.9458 cm^3
• Polarizability: 56.02837 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.9
• LOG S: -7.21
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 5