5-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 749664
• Molecular Formular: C27H32N4O5
• Molecular Mass: 492.56678
• Monoisotopic Mass: 492.23727014
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2Oc3c(OC2)cccc3)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C27H32N4O5/c1-2-13-27(25(33)31(26(34)29-27)17-12-20-7-5-6-14-28-20)19-10-15-30(16-11-19)24(32)23-18-35-21-8-3-4-9-22(21)36-23/h3-9,14,19,23H,2,10-13,15-18H2,1H3,(H,29,34)
• InChIKey: WJIBWAYFDZPGAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-piperidinyl]-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.096373
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2805882
• LogD (pH = 7.4): 2.3238487
• Log P: 2.324519
• Molar Refractivity: 130.9012 cm^3
• Polarizability: 51.319122 Å^3
• Polar Surface Area: 101.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.4
• LOG S: -5.4
• Polar Surface Area: 101.07 Å^2
• Rotatable Bonds: 5