5-methyl-5-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 348919
• Molecular Formular: C21H32N4O3S
• Molecular Mass: 420.56878
• Monoisotopic Mass: 420.2195119
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2sc(cc2)C)CC1)C)CCN1CCOCC1
• Canonical SMILES: O=C1NC(C(=O)N1CCN1CCOCC1)(C)C1CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C21H32N4O3S/c1-16-3-4-18(29-16)15-24-7-5-17(6-8-24)21(2)19(26)25(20(27)22-21)10-9-23-11-13-28-14-12-23/h3-4,17H,5-15H2,1-2H3,(H,22,27)
• InChIKey: NSXBAHFSRALOBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-methyl-5-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-methyl-5-{1-[(5-methyl-2-thienyl)methyl]-4-piperidinyl}-3-[2-(4-morpholinyl)ethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.613094
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8753841
• LogD (pH = 7.4): 0.42194876
• Log P: 1.988944
• Molar Refractivity: 114.3229 cm^3
• Polarizability: 44.21337 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.43
• LOG S: -2.81
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6