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

• ChemBase编号: 616504
• 分子式: C19H19NO5S
• 平均质量: 373.42286
• 单一同位素质量: 373.09839371
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H19NO5S/c21-18(17-16-15(11-26-17)24-7-8-25-16)20-6-2-5-14(10-20)12-3-1-4-13(9-12)19(22)23/h1,3-4,9,11,14H,2,5-8,10H2,(H,22,23)
• InChIKey: APFUFVDGRSQWPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0409613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2337807
• LogD (pH = 7.4): -0.43112817
• Log P: 2.703978
• 摩尔折射率: 96.7419 cm^3
• 极化性: 36.613064 Å^3
• 极化表面积: 76.07 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: 1
• Log P: 3.66
• LOG S: -5.05
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3