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

• ChemBase编号: 466782
• 分子式: C20H35N3O3S
• 平均质量: 397.5752
• 单一同位素质量: 397.239913
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN1C(C)CCCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN1CCCCC1C
• InChI: InChI=1S/C20H35N3O3S/c1-17-8-6-7-11-22(17)15-19-14-21-20(23(19)12-13-26-2)27(24,25)16-18-9-4-3-5-10-18/h14,17-18H,3-13,15-16H2,1-2H3
• InChIKey: IGKRCRYKYRIWNE-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-methylpiperidine
• IUPAC传统名: 1-{[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-2-methylpiperidine
• 别名: 1-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5288835
• LogD (pH = 7.4): 2.9419549
• Log P: 2.9508464
• 摩尔折射率: 109.0729 cm^3
• 极化性: 43.29106 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 3.73
• LOG S: -1.75
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7