N-(2H-1,3-benzodioxol-5-ylmethyl)-1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide

• ChemBase ID: 629205
• Molecular Formular: C29H31N5O5
• Molecular Mass: 529.58694
• Monoisotopic Mass: 529.23251912
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2cc3c(OCO3)cc2)CCC1)CCn1nc(cc1C)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H31N5O5/c1-18-13-19(2)34(31-18)12-11-33-28(36)22-6-3-7-23(26(22)29(33)37)32-10-4-5-21(16-32)27(35)30-15-20-8-9-24-25(14-20)39-17-38-24/h3,6-9,13-14,21H,4-5,10-12,15-17H2,1-2H3,(H,30,35)
• InChIKey: QHOUIVKDKXFXCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-{2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7708
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.5760968
• LogD (pH = 7.4): 2.5790753
• Log P: 2.5791135
• Molar Refractivity: 156.7 cm^3
• Polarizability: 54.35558 Å^3
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.61
• LOG S: -6.53
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 7