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

• ChemBase ID: 548849
• Molecular Formular: C24H28N4O3S
• Molecular Mass: 452.56912
• Monoisotopic Mass: 452.18821178
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2C(C)CCCC2)CCC1)Cc1nccs1
• Canonical SMILES: CC1CCCCN1C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nccs1
• InChI: InChI=1S/C24H28N4O3S/c1-16-6-2-3-12-27(16)22(29)17-7-5-11-26(14-17)19-9-4-8-18-21(19)24(31)28(23(18)30)15-20-25-10-13-32-20/h4,8-10,13,16-17H,2-3,5-7,11-12,14-15H2,1H3
• InChIKey: FEUDJZCPLPQPGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.617716
• LogD (pH = 7.4): 2.6179411
• Log P: 2.617944
• Molar Refractivity: 124.1924 cm^3
• Polarizability: 46.378857 Å^3
• Polar Surface Area: 73.82 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: 3.55
• LOG S: -5.03
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4