2-({2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 781563
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(c(CN2C(CCc3sccc3)CCCC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCCC1CCc1cccs1
• InChI: InChI=1S/C18H22N2O2S/c21-18(22)16-7-3-10-19-17(16)13-20-11-2-1-5-14(20)8-9-15-6-4-12-23-15/h3-4,6-7,10,12,14H,1-2,5,8-9,11,13H2,(H,21,22)
• InChIKey: IPPYALSXVRDKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid
• 别名: 2-({2-[2-(2-thienyl)ethyl]piperidin-1-yl}methyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1629746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9885806
• LogD (pH = 7.4): 0.9537104
• Log P: 0.98864925
• 摩尔折射率: 92.0025 cm^3
• 极化性: 35.450497 Å^3
• 极化表面积: 53.43 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: 1.37
• LOG S: -2.78
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6