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

• ChemBase编号: 495119
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(C(=O)N2C(CCc3n(ccn3)C)CCCC2)c2c(cs1)OCCO2
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C18H23N3O3S/c1-20-9-7-19-15(20)6-5-13-4-2-3-8-21(13)18(22)17-16-14(12-25-17)23-10-11-24-16/h7,9,12-13H,2-6,8,10-11H2,1H3
• InChIKey: UBBCAHHWLBARAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidine
• IUPAC传统名: 2-[2-(1-methylimidazol-2-yl)ethyl]-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)-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): 1.3024529
• LogD (pH = 7.4): 1.9973727
• Log P: 2.035905
• 摩尔折射率: 95.8348 cm^3
• 极化性: 36.51725 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.83
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4