3-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 782636
• 分子式: C14H21NO3S
• 平均质量: 283.38644
• 单一同位素质量: 283.12421454
• SMILES: C1(C(=O)O)(CN(Cc2cscc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cscc1)C(=O)O
• InChI: InChI=1S/C14H21NO3S/c1-18-7-5-14(13(16)17)4-2-6-15(11-14)9-12-3-8-19-10-12/h3,8,10H,2,4-7,9,11H2,1H3,(H,16,17)
• InChIKey: IMWOLCQFTYNGQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-(3-thienylmethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.044703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6083043
• LogD (pH = 7.4): -0.59945875
• Log P: -0.5976281
• 摩尔折射率: 75.7163 cm^3
• 极化性: 29.420755 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.78
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6