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

• ChemBase ID: 845710
• Molecular Formular: C28H27ClN4O3
• Molecular Mass: 502.99198
• Monoisotopic Mass: 502.17716842
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCc2cnccc2)CC1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C28H27ClN4O3/c29-22-6-1-4-19(16-22)9-15-33-27(35)23-7-2-8-24(25(23)28(33)36)32-13-10-21(11-14-32)26(34)31-18-20-5-3-12-30-17-20/h1-8,12,16-17,21H,9-11,13-15,18H2,(H,31,34)
• InChIKey: VRIMFCMDLSJNGA-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-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{2-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-{2-[2-(3-chlorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(3-pyridinylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.818019
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.566305
• LogD (pH = 7.4): 3.6379514
• Log P: 3.6389668
• Molar Refractivity: 140.369 cm^3
• Polarizability: 52.486946 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.12
• LOG S: -6.93
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7