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

• ChemBase ID: 464082
• Molecular Formular: C26H30ClN3O3
• Molecular Mass: 467.9877
• Monoisotopic Mass: 467.19756952
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C(C)C)C)CC1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N(C(C)C)C
• InChI: InChI=1S/C26H30ClN3O3/c1-17(2)28(3)24(31)19-11-13-29(14-12-19)22-9-5-8-21-23(22)26(33)30(25(21)32)15-10-18-6-4-7-20(27)16-18/h4-9,16-17,19H,10-15H2,1-3H3
• InChIKey: OPAOFAKURDBAKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 4.1292233
• Log P: 4.1292253
• Molar Refractivity: 131.9774 cm^3
• Polarizability: 49.317444 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.129102

供应商提供(Chembridge)

• Log P: 4.7
• LOG S: -6.09
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0