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

• ChemBase ID: 364176
• Molecular Formular: C26H38N4O5
• Molecular Mass: 486.60372
• Monoisotopic Mass: 486.28422034
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2cc3c(OCCO3)cc2)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C26H38N4O5/c1-18(2)7-10-26(24(32)30(25(33)27-26)14-13-28(3)4)20-8-11-29(12-9-20)23(31)19-5-6-21-22(17-19)35-16-15-34-21/h5-6,17-18,20H,7-16H2,1-4H3,(H,27,33)
• InChIKey: ULDRBGMICIEPHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• Synonyms: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-piperidinyl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 1.92
• LOG S: -4.81

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.360801
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.67669684
• LogD (pH = 7.4): 1.070448
• Log P: 2.2171092
• Molar Refractivity: 132.8633 cm^3
• Polarizability: 51.29826 Å^3
• Polar Surface Area: 91.42 Å^2