3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 470948
• Molecular Formular: C25H29N3O4S
• Molecular Mass: 467.58046
• Monoisotopic Mass: 467.18787742
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2sccc2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C25H29N3O4S/c1-25(19-12-14-27(15-13-19)22(29)10-9-21-4-3-17-33-21)23(30)28(24(31)26-25)16-11-18-5-7-20(32-2)8-6-18/h3-10,17,19H,11-16H2,1-2H3,(H,26,31)/b10-9+
• InChIKey: JOLGNRFVTVYSJH-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(2E)-3-(2-thienyl)-2-propenoyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.359445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2602541
• LogD (pH = 7.4): 3.2602081
• Log P: 3.2602553
• Molar Refractivity: 128.0786 cm^3
• Polarizability: 48.899708 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: 3.05
• LOG S: -6.86
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6