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

• ChemBase编号: 627396
• 分子式: C19H32N4O5S
• 平均质量: 428.54618
• 单一同位素质量: 428.20934114
• SMILES: c1(n(c(cn1)CN1CCN(C(=O)OCC)CC1)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)CCC
• InChI: InChI=1S/C19H32N4O5S/c1-3-12-29(25,26)18-20-13-16(23(18)15-17-6-5-11-28-17)14-21-7-9-22(10-8-21)19(24)27-4-2/h13,17H,3-12,14-15H2,1-2H3
• InChIKey: CYGUCKGUEHMNDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9602581
• LogD (pH = 7.4): 0.9645746
• Log P: 0.9646299
• 摩尔折射率: 109.9444 cm^3
• 极化性: 43.43295 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.06
• LOG S: -1.54
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5