5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]thiophene-2-carboxylic acid

• ChemBase编号: 472763
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: N1(C(=O)c2sc(cc2)C(=O)O)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C15H20N2O3S/c1-10-4-2-3-7-17(10)11-8-16(9-11)14(18)12-5-6-13(21-12)15(19)20/h5-6,10-11H,2-4,7-9H2,1H3,(H,19,20)
• InChIKey: RBPLCPXXXZOKDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]thiophene-2-carboxylic acid
• 别名: 5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0264812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5694238
• LogD (pH = 7.4): -0.8196525
• Log P: -0.5685664
• 摩尔折射率: 81.1411 cm^3
• 极化性: 30.886032 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.19
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3