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

• ChemBase编号: 552782
• 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(CO)CCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN1CCCC(C1)CO
• InChI: InChI=1S/C20H35N3O4S/c1-27-11-10-23-19(14-22-9-5-8-18(13-22)15-24)12-21-20(23)28(25,26)16-17-6-3-2-4-7-17/h12,17-18,24H,2-11,13-16H2,1H3
• InChIKey: VEYAQKIYADJEGZ-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}piperidin-3-yl)methanol
• IUPAC传统名: (1-{[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.431446
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.210566
• LogD (pH = 7.4): 1.4988717
• Log P: 1.5041224
• 摩尔折射率: 110.9556 cm^3
• 极化性: 43.931335 Å^3
• 极化表面积: 84.66 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: 1
• Log P: 1.74
• LOG S: -2.26
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8