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

• ChemBase ID: 565213
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1(C(=O)C2CN(C3CCN(C(=O)C4CC4)CC3)CCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1Cc2c(C1)cccc2)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H31N3O2/c27-22(17-7-8-17)24-12-9-21(10-13-24)25-11-3-6-20(16-25)23(28)26-14-18-4-1-2-5-19(18)15-26/h1-2,4-5,17,20-21H,3,6-16H2
• InChIKey: JKEJCBSJPXSZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carbonyl]-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-[1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carbonyl]-1,3-dihydroisoindole
• Synonyms: 1'-(cyclopropylcarbonyl)-3-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8170266
• LogD (pH = 7.4): -0.53402036
• Log P: 1.5687943
• Molar Refractivity: 110.1203 cm^3
• Polarizability: 42.65534 Å^3
• Polar Surface Area: 43.86 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: 2.13
• LOG S: -3.8
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3