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

• ChemBase ID: 600366
• Molecular Formular: C24H27N3O4S
• Molecular Mass: 453.55388
• Monoisotopic Mass: 453.17222736
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CC(O)CCC2)CC1)Cc1sccc1
• Canonical SMILES: OC1CCCN(C1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1
• InChI: InChI=1S/C24H27N3O4S/c28-17-4-2-10-26(14-17)22(29)16-8-11-25(12-9-16)20-7-1-6-19-21(20)24(31)27(23(19)30)15-18-5-3-13-32-18/h1,3,5-7,13,16-17,28H,2,4,8-12,14-15H2
• InChIKey: CTKWFXIMMQUPPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.867483
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.151359
• LogD (pH = 7.4): 2.1514785
• Log P: 2.1514802
• Molar Refractivity: 123.6436 cm^3
• Polarizability: 46.044125 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -5.25
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4