3-(1H-imidazol-1-ylmethyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidine

• ChemBase编号: 338474
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C16H19N3O3S/c20-16(15-14-13(10-23-15)21-6-7-22-14)19-4-1-2-12(9-19)8-18-5-3-17-11-18/h3,5,10-12H,1-2,4,6-9H2
• InChIKey: LBJDSHGVCWJXLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidine
• IUPAC传统名: 3-(imidazol-1-ylmethyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidine
• 别名: 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-3-(1H-imidazol-1-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5819089
• LogD (pH = 7.4): 1.04612
• Log P: 1.1144981
• 摩尔折射率: 86.8688 cm^3
• 极化性: 32.93475 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.11
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3