2-cyclopropyl-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 528477
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCCCC2)CCC1)C1CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CC1
• InChI: InChI=1S/C22H27N3O3/c26-20(23-11-2-1-3-12-23)15-6-5-13-24(14-15)18-8-4-7-17-19(18)22(28)25(21(17)27)16-9-10-16/h4,7-8,15-16H,1-3,5-6,9-14H2
• InChIKey: XMOQATVJWWDFTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-cyclopropyl-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• Synonyms: 2-cyclopropyl-4-[3-(1-piperidinylcarbonyl)-1-piperidinyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.210462
• LogD (pH = 7.4): 2.2105007
• Log P: 2.2105012
• Molar Refractivity: 107.8368 cm^3
• Polarizability: 40.09527 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.19
• LOG S: -3.79
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3