4-[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 531062
• Molecular Formular: C28H28N4O3S
• Molecular Mass: 500.61192
• Monoisotopic Mass: 500.18821178
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2Cc3c(CC2)cccc3)CCC1)C(c1nccs1)C
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C
• InChI: InChI=1S/C28H28N4O3S/c1-18(25-29-12-15-36-25)32-27(34)22-9-4-10-23(24(22)28(32)35)30-13-5-8-21(17-30)26(33)31-14-11-19-6-2-3-7-20(19)16-31/h2-4,6-7,9-10,12,15,18,21H,5,8,11,13-14,16-17H2,1H3
• InChIKey: SMMQJCRXNXQQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• Synonyms: 4-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-piperidinyl]-2-[1-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6839278
• LogD (pH = 7.4): 3.6841264
• Log P: 3.6841288
• Molar Refractivity: 140.0477 cm^3
• Polarizability: 52.25586 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.0
• LOG S: -5.55
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4