methyl 4-(4-{2,5-dioxo-4-propyl-1-[2-(thiophen-2-yl)ethyl]imidazolidin-4-yl}piperidine-1-carbonyl)benzoate

• ChemBase ID: 324100
• Molecular Formular: C26H31N3O5S
• Molecular Mass: 497.60644
• Monoisotopic Mass: 497.19844211
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(C(=O)OC)cc2)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C26H31N3O5S/c1-3-13-26(24(32)29(25(33)27-26)16-12-21-5-4-17-35-21)20-10-14-28(15-11-20)22(30)18-6-8-19(9-7-18)23(31)34-2/h4-9,17,20H,3,10-16H2,1-2H3,(H,27,33)
• InChIKey: UIMFOCBBQHQCSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-{2,5-dioxo-4-propyl-1-[2-(thiophen-2-yl)ethyl]imidazolidin-4-yl}piperidine-1-carbonyl)benzoate
• IUPAC Traditional name: methyl 4-(4-{2,5-dioxo-4-propyl-1-[2-(thiophen-2-yl)ethyl]imidazolidin-4-yl}piperidine-1-carbonyl)benzoate
• Synonyms: methyl 4-[(4-{2,5-dioxo-4-propyl-1-[2-(2-thienyl)ethyl]-4-imidazolidinyl}-1-piperidinyl)carbonyl]benzoate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 11.245163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8832362
• LogD (pH = 7.4): 3.8831758
• Log P: 3.8832371
• Molar Refractivity: 133.1304 cm^3
• Polarizability: 50.789433 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 3.2
• LOG S: -7.16