1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 565301
• Molecular Formular: C27H29N3O6
• Molecular Mass: 491.53566
• Monoisotopic Mass: 491.20563566
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCC2OCCC2)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2)NCC1CCCO1
• InChI: InChI=1S/C27H29N3O6/c31-25(28-14-19-3-2-12-34-19)18-8-10-29(11-9-18)21-5-1-4-20-24(21)27(33)30(26(20)32)15-17-6-7-22-23(13-17)36-16-35-22/h1,4-7,13,18-19H,2-3,8-12,14-16H2,(H,28,31)
• InChIKey: VYRANIRFUPIWJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(tetrahydro-2-furanylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.96
• LOG S: -4.85
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6

JChem

• LogD (pH = 5.5): 2.2811618
• LogD (pH = 7.4): 2.2812812
• Log P: 2.2812827
• Molar Refractivity: 132.3751 cm^3
• Polarizability: 49.931877 Å^3
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.094153
• H Acceptors: 7
• H Donor: 1