4-(4-{2,5-dioxo-4-propyl-1-[2-(thiophen-2-yl)ethyl]imidazolidin-4-yl}piperidin-1-yl)-N,N-dimethyl-4-oxobutanamide

• ChemBase ID: 406172
• Molecular Formular: C23H34N4O4S
• Molecular Mass: 462.60546
• Monoisotopic Mass: 462.23007659
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCC(=O)N(C)C)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C23H34N4O4S/c1-4-12-23(21(30)27(22(31)24-23)15-11-18-6-5-16-32-18)17-9-13-26(14-10-17)20(29)8-7-19(28)25(2)3/h5-6,16-17H,4,7-15H2,1-3H3,(H,24,31)
• InChIKey: MDMXCBJIVOJYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{2,5-dioxo-4-propyl-1-[2-(thiophen-2-yl)ethyl]imidazolidin-4-yl}piperidin-1-yl)-N,N-dimethyl-4-oxobutanamide
• IUPAC Traditional name: 4-(4-{2,5-dioxo-4-propyl-1-[2-(thiophen-2-yl)ethyl]imidazolidin-4-yl}piperidin-1-yl)-N,N-dimethyl-4-oxobutanamide
• Synonyms: 4-(4-{2,5-dioxo-4-propyl-1-[2-(2-thienyl)ethyl]-4-imidazolidinyl}-1-piperidinyl)-N,N-dimethyl-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.426512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4908574
• LogD (pH = 7.4): 1.4908177
• Log P: 1.490858
• Molar Refractivity: 122.9435 cm^3
• Polarizability: 47.418007 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -4.6
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 7