N-[5-({4-[2,5-dioxo-1-(oxolan-2-ylmethyl)-4-propylimidazolidin-4-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide

• ChemBase ID: 378393
• Molecular Formular: C23H34N4O4S
• Molecular Mass: 462.60546
• Monoisotopic Mass: 462.23007659
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2sc(NC(=O)C)cc2)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)Cc1ccc(s1)NC(=O)C
• InChI: InChI=1S/C23H34N4O4S/c1-3-10-23(21(29)27(22(30)25-23)14-18-5-4-13-31-18)17-8-11-26(12-9-17)15-19-6-7-20(32-19)24-16(2)28/h6-7,17-18H,3-5,8-15H2,1-2H3,(H,24,28)(H,25,30)
• InChIKey: OFSMNUWDCHZPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-({4-[2,5-dioxo-1-(oxolan-2-ylmethyl)-4-propylimidazolidin-4-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide
• IUPAC Traditional name: N-[5-({4-[2,5-dioxo-1-(oxolan-2-ylmethyl)-4-propylimidazolidin-4-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide
• Synonyms: N-[5-({4-[2,5-dioxo-4-propyl-1-(tetrahydro-2-furanylmethyl)-4-imidazolidinyl]-1-piperidinyl}methyl)-2-thienyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.974328
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.24625257
• LogD (pH = 7.4): 1.5265025
• Log P: 2.3323255
• Molar Refractivity: 123.5756 cm^3
• Polarizability: 47.68626 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.54
• LOG S: -4.69
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6