1-{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-(2-methoxyethyl)piperidine

• ChemBase编号: 586884
• 分子式: C22H39N3O4S
• 平均质量: 441.62776
• 单一同位素质量: 441.26612774
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN1C(CCOC)CCCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN1CCCCC1CCOC
• InChI: InChI=1S/C22H39N3O4S/c1-28-14-11-20-10-6-7-12-24(20)17-21-16-23-22(25(21)13-15-29-2)30(26,27)18-19-8-4-3-5-9-19/h16,19-20H,3-15,17-18H2,1-2H3
• InChIKey: ACNKAVYJVIIELO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9272082
• LogD (pH = 7.4): 2.586787
• Log P: 2.6070228
• 摩尔折射率: 120.2332 cm^3
• 极化性: 47.67554 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.41
• LOG S: -1.71
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9