N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 318997
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N(CC1CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)CN(C(=O)c1scc2c1OCCO2)C
• InChI: InChI=1S/C16H24N2O3S/c1-3-18-6-4-5-12(10-18)9-17(2)16(19)15-14-13(11-22-15)20-7-8-21-14/h11-12H,3-10H2,1-2H3
• InChIKey: PNFJCHJFOCYWMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6520035
• LogD (pH = 7.4): -0.093160674
• Log P: 1.5830237
• 摩尔折射率: 87.696 cm^3
• 极化性: 33.534714 Å^3
• 极化表面积: 42.01 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: 2.79
• LOG S: -3.95
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4