1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

• ChemBase编号: 770360
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: Cn1ccnc1CCC1CCCCN1S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C16H24N4O3S/c1-12-16(13(2)23-18-12)24(21,22)20-10-5-4-6-14(20)7-8-15-17-9-11-19(15)3/h9,11,14H,4-8,10H2,1-3H3
• InChIKey: VSYIJHFSWKEMOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-2-[2-(1-methylimidazol-2-yl)ethyl]piperidine
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32730976
• LogD (pH = 7.4): 1.0222272
• Log P: 1.0607584
• 摩尔折射率: 92.2502 cm^3
• 极化性: 35.52308 Å^3
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.73
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4