1-[2-(cyclohexylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide

• ChemBase ID: 363999
• Molecular Formular: C30H37N3O5
• Molecular Mass: 519.63188
• Monoisotopic Mass: 519.2733213
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCc2cc(cc(c2)OC)OC)CC1)CC1CCCCC1
• Canonical SMILES: COc1cc(CNC(=O)C2CCN(CC2)c2cccc3c2C(=O)N(C3=O)CC2CCCCC2)cc(c1)OC
• InChI: InChI=1S/C30H37N3O5/c1-37-23-15-21(16-24(17-23)38-2)18-31-28(34)22-11-13-32(14-12-22)26-10-6-9-25-27(26)30(36)33(29(25)35)19-20-7-4-3-5-8-20/h6,9-10,15-17,20,22H,3-5,7-8,11-14,18-19H2,1-2H3,(H,31,34)
• InChIKey: FKLKFADWKBEGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclohexylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide
• Synonyms: 1-[2-(cyclohexylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(3,5-dimethoxybenzyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869063
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.038278
• LogD (pH = 7.4): 4.038399
• Log P: 4.038401
• Molar Refractivity: 147.0249 cm^3
• Polarizability: 55.443188 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.46
• LOG S: -6.88
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6