5-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 400823
• Molecular Formular: C27H32N4O5
• Molecular Mass: 492.56678
• Monoisotopic Mass: 492.23727014
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3c(OCCO3)cc2)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H32N4O5/c1-2-11-27(25(33)31(26(34)29-27)15-10-21-5-3-4-12-28-21)20-8-13-30(14-9-20)24(32)19-6-7-22-23(18-19)36-17-16-35-22/h3-7,12,18,20H,2,8-11,13-17H2,1H3,(H,29,34)
• InChIKey: LPLQICRXSBQDGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,3-dihydro-1,4-benzodioxine-6-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-6-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-6-ylcarbonyl)-4-piperidinyl]-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.055785
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2482312
• LogD (pH = 7.4): 2.2914836
• Log P: 2.2921624
• Molar Refractivity: 132.3275 cm^3
• Polarizability: 51.10541 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: 2.12
• LOG S: -6.25
• Polar Surface Area: 101.07 Å^2
• Rotatable Bonds: 5