methyl 3-[(4-{2-[3-({methyl[(5-oxopyrrolidin-2-yl)methyl]amino}methyl)phenoxy]ethyl}piperazin-1-yl)sulfonyl]thiophene-2-carboxylate

• ChemBase ID: 862508
• Molecular Formular: C25H34N4O6S2
• Molecular Mass: 550.69066
• Monoisotopic Mass: 550.19197683
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCN(CC1)CCOc1cccc(c1)CN(CC1CCC(=O)N1)C
• InChI: InChI=1S/C25H34N4O6S2/c1-27(18-20-6-7-23(30)26-20)17-19-4-3-5-21(16-19)35-14-13-28-9-11-29(12-10-28)37(32,33)22-8-15-36-24(22)25(31)34-2/h3-5,8,15-16,20H,6-7,9-14,17-18H2,1-2H3,(H,26,30)
• InChIKey: HHIHDPVAGUCPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(4-{2-[3-({methyl[(5-oxopyrrolidin-2-yl)methyl]amino}methyl)phenoxy]ethyl}piperazin-1-yl)sulfonyl]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(4-{2-[3-({methyl[(5-oxopyrrolidin-2-yl)methyl]amino}methyl)phenoxy]ethyl}piperazin-1-ylsulfonyl)thiophene-2-carboxylate
• Synonyms: methyl 3-[(4-{2-[3-({methyl[(5-oxo-2-pyrrolidinyl)methyl]amino}methyl)phenoxy]ethyl}-1-piperazinyl)sulfonyl]-2-thiophenecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.288274
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4675851
• LogD (pH = 7.4): 0.731213
• Log P: 1.6841859
• Molar Refractivity: 142.0286 cm^3
• Polarizability: 55.816654 Å^3
• Polar Surface Area: 108.49 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 2.69
• LOG S: -1.55
• Polar Surface Area: 108.49 Å^2
• Rotatable Bonds: 10