N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-3-carboxamide

• ChemBase ID: 321849
• Molecular Formular: C29H32N4O3
• Molecular Mass: 484.58938
• Monoisotopic Mass: 484.2474409
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCCC)C)CCC1)Cc1cc2c(nc1)cccc2
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C29H32N4O3/c1-3-4-14-31(2)27(34)22-10-8-15-32(19-22)25-13-7-11-23-26(25)29(36)33(28(23)35)18-20-16-21-9-5-6-12-24(21)30-17-20/h5-7,9,11-13,16-17,22H,3-4,8,10,14-15,18-19H2,1-2H3
• InChIKey: JRKKCACCQHNVSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
• Synonyms: N-butyl-1-[1,3-dioxo-2-(3-quinolinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.081417
• LogD (pH = 7.4): 4.10035
• Log P: 4.1005974
• Molar Refractivity: 140.8911 cm^3
• Polarizability: 54.049644 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: 5.29
• LOG S: -6.01
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 5