1-{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-methoxypiperidine

• ChemBase编号: 493995
• 分子式: C20H35N3O4S
• 平均质量: 413.5746
• 单一同位素质量: 413.23482762
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN1CC(OC)CCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN1CCCC(C1)OC
• InChI: InChI=1S/C20H35N3O4S/c1-26-12-11-23-18(14-22-10-6-9-19(15-22)27-2)13-21-20(23)28(24,25)16-17-7-4-3-5-8-17/h13,17,19H,3-12,14-16H2,1-2H3
• InChIKey: WLUAZLGQTCSAHQ-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}-3-methoxypiperidine
• IUPAC传统名: 1-{[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-3-methoxypiperidine
• 别名: 1-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-methoxypiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9044346
• LogD (pH = 7.4): 2.099346
• Log P: 2.1024942
• 摩尔折射率: 110.7668 cm^3
• 极化性: 44.00222 Å^3
• 极化表面积: 73.66 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: 2.57
• LOG S: -1.18
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7