N-methyl-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide

• ChemBase ID: 680303
• Molecular Formular: C26H33N3O2
• Molecular Mass: 419.55912
• Monoisotopic Mass: 419.25727731
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCCc1ccccc1)C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C26H33N3O2/c1-27(25(30)15-18-29-19-22-12-5-6-14-24(22)26(29)31)23-13-8-17-28(20-23)16-7-11-21-9-3-2-4-10-21/h2-6,9-10,12,14,23H,7-8,11,13,15-20H2,1H3
• InChIKey: XOBGPSQLSVWLLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-methyl-3-(1-oxo-3H-isoindol-2-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• Synonyms: N-methyl-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[1-(3-phenylpropyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.296938
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19321506
• LogD (pH = 7.4): 1.8448738
• Log P: 3.3197832
• Molar Refractivity: 125.0829 cm^3
• Polarizability: 47.89861 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.31
• LOG S: -4.03
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 8