4-[1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-4-carbonyl]piperazine-1-carbaldehyde

• ChemBase ID: 422744
• Molecular Formular: C26H34N4O4
• Molecular Mass: 466.57256
• Monoisotopic Mass: 466.25800559
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(C=O)CC2)CC1)C1CCCCCC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCC1
• InChI: InChI=1S/C26H34N4O4/c31-18-27-14-16-29(17-15-27)24(32)19-10-12-28(13-11-19)22-9-5-8-21-23(22)26(34)30(25(21)33)20-6-3-1-2-4-7-20/h5,8-9,18-20H,1-4,6-7,10-17H2
• InChIKey: LTOKSIYSWJQZAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-4-carbonyl]piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-[1-(2-cycloheptyl-1,3-dioxoisoindol-4-yl)piperidine-4-carbonyl]piperazine-1-carbaldehyde
• Synonyms: 4-{[1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-4-piperidinyl]carbonyl}-1-piperazinecarbaldehyde

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.007696
• LogD (pH = 7.4): 2.007816
• Log P: 2.0078175
• Molar Refractivity: 130.0836 cm^3
• Polarizability: 48.6893 Å^3
• Polar Surface Area: 81.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.9
• LOG S: -3.15
• Polar Surface Area: 81.24 Å^2
• Rotatable Bonds: 3