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

• ChemBase编号: 791096
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: c1(C(=O)N2C(CN3CCOCC3)CCCC2)c2c(cs1)OCCO2
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C17H24N2O4S/c20-17(16-15-14(12-24-16)22-9-10-23-15)19-4-2-1-3-13(19)11-18-5-7-21-8-6-18/h12-13H,1-11H2
• InChIKey: JNNBPKQHSWALLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-2-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-2-yl)methyl]morpholine
• 别名: 4-{[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-2-piperidinyl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5567896
• LogD (pH = 7.4): 1.3753809
• Log P: 1.4075294
• 摩尔折射率: 91.6829 cm^3
• 极化性: 35.37919 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.29
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3