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

• ChemBase编号: 464007
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C17H21N3O3S/c21-17(16-15-14(12-24-16)22-10-11-23-15)19-7-2-13(3-8-19)4-9-20-6-1-5-18-20/h1,5-6,12-13H,2-4,7-11H2
• InChIKey: VUCOBEMMOLCZNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidine
• IUPAC传统名: 4-[2-(pyrazol-1-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)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7620741
• LogD (pH = 7.4): 1.7622087
• Log P: 1.7622104
• 摩尔折射率: 102.6975 cm^3
• 极化性: 34.682144 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: -3.73
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4