5-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase ID: 316746
• Molecular Formular: C23H29N3O2S
• Molecular Mass: 411.56026
• Monoisotopic Mass: 411.19804818
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2)C)C)CC1)C)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C)C1CCN(CC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H29N3O2S/c1-16-4-5-18(12-17(16)2)13-25-9-6-20(7-10-25)23(3)21(27)26(22(28)24-23)14-19-8-11-29-15-19/h4-5,8,11-12,15,20H,6-7,9-10,13-14H2,1-3H3,(H,24,28)
• InChIKey: RLZCOEORTJMDIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• Synonyms: 5-[1-(3,4-dimethylbenzyl)-4-piperidinyl]-5-methyl-3-(3-thienylmethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.544197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0194385
• LogD (pH = 7.4): 2.6602747
• Log P: 4.1618156
• Molar Refractivity: 117.0839 cm^3
• Polarizability: 44.839134 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.18
• LOG S: -5.62
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5