4-{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3,3-dimethylpiperazin-2-one

• ChemBase编号: 736248
• 分子式: C20H34N4O4S
• 平均质量: 426.57336
• 单一同位素质量: 426.23007659
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN1C(C(=O)NCC1)(C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN1CCNC(=O)C1(C)C
• InChI: InChI=1S/C20H34N4O4S/c1-20(2)18(25)21-9-10-23(20)14-17-13-22-19(24(17)11-12-28-3)29(26,27)15-16-7-5-4-6-8-16/h13,16H,4-12,14-15H2,1-3H3,(H,21,25)
• InChIKey: HJNLDSPWUDWXPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-{[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-3,3-dimethylpiperazin-2-one
• 别名: 4-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.332634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4067771
• LogD (pH = 7.4): 1.4086034
• Log P: 1.4086273
• 摩尔折射率: 112.5538 cm^3
• 极化性: 44.538464 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: 2.61
• LOG S: -1.21
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7