ethyl 4-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}piperazine-1-carboxylate

• ChemBase ID: 528475
• Molecular Formular: C20H32N4O5S
• Molecular Mass: 440.55688
• Monoisotopic Mass: 440.20934114
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCN(C(=O)OCC)CC1)CC1OCCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C20H32N4O5S/c1-2-28-20(25)23-9-7-22(8-10-23)13-17-12-21-19(30(26,27)15-16-5-6-16)24(17)14-18-4-3-11-29-18/h12,16,18H,2-11,13-15H2,1H3
• InChIKey: VELMDBQWMJWMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}piperazine-1-carboxylate
• Synonyms: ethyl 4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.861506
• LogD (pH = 7.4): 0.86582154
• Log P: 0.8658768
• Molar Refractivity: 112.6138 cm^3
• Polarizability: 44.549175 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.98
• LOG S: -1.83
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 7