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

• ChemBase ID: 365791
• Molecular Formular: C30H37N3O6
• Molecular Mass: 535.63128
• Monoisotopic Mass: 535.26823592
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCc2cc(c(cc2)OC)OC)C)CCC1)CC1OCCC1
• Canonical SMILES: COc1cc(CCN(C(=O)C2CCCN(C2)c2cccc3c2C(=O)N(C3=O)CC2CCCO2)C)ccc1OC
• InChI: InChI=1S/C30H37N3O6/c1-31(15-13-20-11-12-25(37-2)26(17-20)38-3)28(34)21-7-5-14-32(18-21)24-10-4-9-23-27(24)30(36)33(29(23)35)19-22-8-6-16-39-22/h4,9-12,17,21-22H,5-8,13-16,18-19H2,1-3H3
• InChIKey: NSYDYSJMBSGDCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.0109127
• LogD (pH = 7.4): 3.0109508
• Log P: 3.0109515
• Molar Refractivity: 149.0323 cm^3
• Polarizability: 56.15885 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.04
• LOG S: -5.21
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 7