1-{2-[(3-chlorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide

• ChemBase ID: 538277
• Molecular Formular: C25H29ClN4O3
• Molecular Mass: 468.97576
• Monoisotopic Mass: 468.19281849
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCCN(C)C)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CN(CCNC(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C25H29ClN4O3/c1-28(2)14-11-27-23(31)18-9-12-29(13-10-18)21-8-4-7-20-22(21)25(33)30(24(20)32)16-17-5-3-6-19(26)15-17/h3-8,15,18H,9-14,16H2,1-2H3,(H,27,31)
• InChIKey: NFKHZYDUFVBXKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3-chlorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-{2-[(3-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide
• Synonyms: 1-[2-(3-chlorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[2-(dimethylamino)ethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.268324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.026115108
• LogD (pH = 7.4): 1.7224993
• Log P: 2.8621495
• Molar Refractivity: 131.1774 cm^3
• Polarizability: 49.007397 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.9
• LOG S: -5.14
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6