4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 584262
• Molecular Formular: C28H33N3O5
• Molecular Mass: 491.57872
• Monoisotopic Mass: 491.24202117
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCCCCC2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)N1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C28H33N3O5/c1-35-23-13-12-20(17-24(23)36-2)31-27(33)21-10-7-11-22(25(21)28(31)34)30-16-8-9-19(18-30)26(32)29-14-5-3-4-6-15-29/h7,10-13,17,19H,3-6,8-9,14-16,18H2,1-2H3
• InChIKey: ATFHSTOLEAZUGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)isoindole-1,3-dione
• Synonyms: 4-[3-(1-azepanylcarbonyl)-1-piperidinyl]-2-(3,4-dimethoxyphenyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5321038
• LogD (pH = 7.4): 3.5321212
• Log P: 3.5321212
• Molar Refractivity: 137.9306 cm^3
• Polarizability: 52.13479 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.12
• LOG S: -4.86
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 3