1-[1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase ID: 472551
• Molecular Formular: C29H30N4O3
• Molecular Mass: 482.5735
• Monoisotopic Mass: 482.23179084
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CCc2ccccc2)C)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N(CCc1ccccc1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C29H30N4O3/c1-31(16-12-21-7-3-2-4-8-21)27(34)23-13-17-32(18-14-23)25-11-5-10-24-26(25)29(36)33(28(24)35)20-22-9-6-15-30-19-22/h2-11,15,19,23H,12-14,16-18,20H2,1H3
• InChIKey: ZIYHORIHDIJUMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-N-methyl-N-(2-phenylethyl)piperidine-4-carboxamide
• Synonyms: 1-[1,3-dioxo-2-(3-pyridinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(2-phenylethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1867206
• LogD (pH = 7.4): 3.257595
• Log P: 3.258598
• Molar Refractivity: 140.4609 cm^3
• Polarizability: 52.448505 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.42
• LOG S: -5.51
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 7