N-(1-cycloheptylpiperidin-3-yl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase ID: 865075
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1CCCCCC1)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C23H33N3O2/c27-22(13-15-26-16-18-8-5-6-12-21(18)23(26)28)24-19-9-7-14-25(17-19)20-10-3-1-2-4-11-20/h5-6,8,12,19-20H,1-4,7,9-11,13-17H2,(H,24,27)
• InChIKey: JLHXUCJPJZQIMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptylpiperidin-3-yl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
• IUPAC Traditional name: N-(1-cycloheptylpiperidin-3-yl)-3-(1-oxo-3H-isoindol-2-yl)propanamide
• Synonyms: N-(1-cycloheptyl-3-piperidinyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.139375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.51289904
• LogD (pH = 7.4): 0.74005985
• Log P: 2.8822434
• Molar Refractivity: 111.8328 cm^3
• Polarizability: 43.16868 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.84
• LOG S: -4.23
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5