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

• ChemBase编号: 528475
• 分子式: C20H32N4O5S
• 平均质量: 440.55688
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[2-[(cyclopropylmethyl)sulfonyl]-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): 0.861506
• LogD (pH = 7.4): 0.86582154
• Log P: 0.8658768
• 摩尔折射率: 112.6138 cm^3
• 极化性: 44.549175 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: 1.98
• LOG S: -1.83
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 7