5-[1-(2-methoxyacetyl)piperidin-4-yl]-5-(2-methylpropyl)-3-(thiophen-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase ID: 340346
• Molecular Formular: C20H29N3O4S
• Molecular Mass: 407.52696
• Monoisotopic Mass: 407.18787742
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)COC)CC1)CC(C)C)Cc1sccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C1(CC(C)C)NC(=O)N(C1=O)Cc1cccs1
• InChI: InChI=1S/C20H29N3O4S/c1-14(2)11-20(15-6-8-22(9-7-15)17(24)13-27-3)18(25)23(19(26)21-20)12-16-5-4-10-28-16/h4-5,10,14-15H,6-9,11-13H2,1-3H3,(H,21,26)
• InChIKey: CSNQMVWPJQJFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-methoxyacetyl)piperidin-4-yl]-5-(2-methylpropyl)-3-(thiophen-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(2-methoxyacetyl)piperidin-4-yl]-5-(2-methylpropyl)-3-(thiophen-2-ylmethyl)imidazolidine-2,4-dione
• Synonyms: 5-isobutyl-5-[1-(methoxyacetyl)-4-piperidinyl]-3-(2-thienylmethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.463465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8498216
• LogD (pH = 7.4): 1.849785
• Log P: 1.849822
• Molar Refractivity: 106.5712 cm^3
• Polarizability: 41.37953 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -3.36
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5