N-benzyl-N-[2-(dimethylamino)ethyl]-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-4-carboxamide

• ChemBase ID: 515565
• Molecular Formular: C30H38N4O4
• Molecular Mass: 518.64712
• Monoisotopic Mass: 518.28930572
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ccccc2)CCN(C)C)CC1)CC1OCCC1
• Canonical SMILES: CN(CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1)Cc1ccccc1)C
• InChI: InChI=1S/C30H38N4O4/c1-31(2)17-18-33(20-22-8-4-3-5-9-22)28(35)23-13-15-32(16-14-23)26-12-6-11-25-27(26)30(37)34(29(25)36)21-24-10-7-19-38-24/h3-6,8-9,11-12,23-24H,7,10,13-21H2,1-2H3
• InChIKey: HSYVSIHVIFOVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-[2-(dimethylamino)ethyl]-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-4-carboxamide
• IUPAC Traditional name: N-benzyl-N-[2-(dimethylamino)ethyl]-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-4-yl]piperidine-4-carboxamide
• Synonyms: N-benzyl-N-[2-(dimethylamino)ethyl]-1-[1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.045995086
• LogD (pH = 7.4): 1.8015077
• Log P: 2.90037
• Molar Refractivity: 149.524 cm^3
• Polarizability: 56.299313 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.78
• LOG S: -4.13
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 8