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

• ChemBase编号: 472841
• 分子式: C17H28N4O5S
• 平均质量: 400.49302
• 单一同位素质量: 400.17804102
• SMILES: c1(n(c(cn1)CN1CCN(C(=O)OCC)CC1)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)C
• InChI: InChI=1S/C17H28N4O5S/c1-3-25-17(22)20-8-6-19(7-9-20)12-14-11-18-16(27(2,23)24)21(14)13-15-5-4-10-26-15/h11,15H,3-10,12-13H2,1-2H3
• InChIKey: ULAJTLRNHXHKSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.07127197
• LogD (pH = 7.4): -0.06694511
• Log P: -0.066889666
• 摩尔折射率: 100.7548 cm^3
• 极化性: 39.775234 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.0
• LOG S: -0.69
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4