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

• ChemBase ID: 370347
• Molecular Formular: C26H30N4O3
• Molecular Mass: 446.5414
• Monoisotopic Mass: 446.23179084
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCCCCC1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C26H30N4O3/c31-24(28-13-3-1-2-4-14-28)20-9-7-15-29(18-20)22-11-5-10-21-23(22)26(33)30(25(21)32)17-19-8-6-12-27-16-19/h5-6,8,10-12,16,20H,1-4,7,9,13-15,17-18H2
• InChIKey: YDDLPWWATRVQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6245098
• LogD (pH = 7.4): 2.695304
• Log P: 2.696306
• Molar Refractivity: 127.6823 cm^3
• Polarizability: 47.66129 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.75
• LOG S: -4.19
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4