4-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-ethylpiperazin-2-one

• ChemBase编号: 359250
• 分子式: C20H34N4O4S
• 平均质量: 426.57336
• 单一同位素质量: 426.23007659
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN1C(C(=O)NCC1)CC)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN1CCNC(=O)C1CC
• InChI: InChI=1S/C20H34N4O4S/c1-3-18-19(25)21-10-11-23(18)15-16-14-22-20(24(16)12-13-28-2)29(26,27)17-8-6-4-5-7-9-17/h14,17-18H,3-13,15H2,1-2H3,(H,21,25)
• InChIKey: MTYCVBDOPNEVTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-ethylpiperazin-2-one
• IUPAC传统名: 4-{[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-3-ethylpiperazin-2-one
• 别名: 4-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-ethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.320876
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7779359
• LogD (pH = 7.4): 1.7801007
• Log P: 1.7801288
• 摩尔折射率: 112.1517 cm^3
• 极化性: 44.5384 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.56
• LOG S: -0.001
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6