3-[2-(dimethylamino)ethyl]-5-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase ID: 844304
• Molecular Formular: C26H34N4O3S
• Molecular Mass: 482.63816
• Monoisotopic Mass: 482.23516197
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)c2c(ccs2)C)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)c1sccc1C)C
• InChI: InChI=1S/C26H34N4O3S/c1-19-12-18-34-22(19)23(31)29-14-10-21(11-15-29)26(13-9-20-7-5-4-6-8-20)24(32)30(25(33)27-26)17-16-28(2)3/h4-8,12,18,21H,9-11,13-17H2,1-3H3,(H,27,33)
• InChIKey: VAKLHLWOPJRTDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.53254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6386889
• LogD (pH = 7.4): 2.385858
• Log P: 3.5324957
• Molar Refractivity: 134.7824 cm^3
• Polarizability: 51.46367 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -5.64
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7