2-({4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase编号: 725280
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: c1(sccc1)C(C1CCN(Cc2c(C(=O)O)cccc2)CC1)O
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C18H21NO3S/c20-17(16-6-3-11-23-16)13-7-9-19(10-8-13)12-14-4-1-2-5-15(14)18(21)22/h1-6,11,13,17,20H,7-10,12H2,(H,21,22)
• InChIKey: NWDPTYWQTRBYIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC传统名: 2-({4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}methyl)benzoic acid
• 别名: 2-({4-[hydroxy(2-thienyl)methyl]piperidin-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.246556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31860247
• LogD (pH = 7.4): 0.29829443
• Log P: 0.3193385
• 摩尔折射率: 91.5719 cm^3
• 极化性: 35.206303 Å^3
• 极化表面积: 60.77 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: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.84
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5