4-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]-1-methanesulfonylpiperidine

• ChemBase编号: 543844
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: S(=O)(=O)(N1CCC(n2c(ncc2)C2CC(OCC2)(C)C)CC1)C
• Canonical SMILES: CC1(C)OCCC(C1)c1nccn1C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H27N3O3S/c1-16(2)12-13(6-11-22-16)15-17-7-10-19(15)14-4-8-18(9-5-14)23(3,20)21/h7,10,13-14H,4-6,8-9,11-12H2,1-3H3
• InChIKey: GZQFIQOIZJXZEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]-1-methanesulfonylpiperidine
• IUPAC传统名: 4-[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]-1-methanesulfonylpiperidine
• 别名: 4-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]-1-(methylsulfonyl)piperidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.68
• 极化表面积: 64.43 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8751225
• LogD (pH = 7.4): -0.056957092
• Log P: 0.068413354
• 摩尔折射率: 89.4812 cm^3
• 极化性: 35.585896 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2