N-{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N,1-dimethylpiperidin-4-amine

• ChemBase编号: 722230
• 分子式: C21H38N4O3S
• 平均质量: 426.61642
• 单一同位素质量: 426.2664621
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(C1CCN(CC1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(C1CCN(CC1)C)C
• InChI: InChI=1S/C21H38N4O3S/c1-23-11-9-19(10-12-23)24(2)16-20-15-22-21(25(20)13-14-28-3)29(26,27)17-18-7-5-4-6-8-18/h15,18-19H,4-14,16-17H2,1-3H3
• InChIKey: MJIXRUPFKNCIOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.71839154
• LogD (pH = 7.4): 1.1279745
• Log P: 1.7107114
• 摩尔折射率: 117.9632 cm^3
• 极化性: 46.658257 Å^3
• 极化表面积: 67.67 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: 7
• 质子供体: 0
• Log P: 1.9
• LOG S: -0.38
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8