3-(2-methoxyethyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidine-3-carboxylic acid

• ChemBase编号: 787805
• 分子式: C16H21NO6S
• 平均质量: 355.40604
• 单一同位素质量: 355.1089584
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1scc2c1OCCO2)C(=O)O
• InChI: InChI=1S/C16H21NO6S/c1-21-6-4-16(15(19)20)3-2-5-17(10-16)14(18)13-12-11(9-24-13)22-7-8-23-12/h9H,2-8,10H2,1H3,(H,19,20)
• InChIKey: CLRJKVSODCFUFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.144728
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23782702
• LogD (pH = 7.4): -1.9369906
• Log P: 1.1333011
• 摩尔折射率: 86.7869 cm^3
• 极化性: 33.376423 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.19
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 5