2-(1-benzothiophen-7-yl)-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 440736
• 分子式: C20H20N2O3S
• 平均质量: 368.4494
• 单一同位素质量: 368.11946351
• SMILES: c1(c2sccc2ccc1)C(N1CCC(CC1)(c1cnccc1)O)C(=O)O
• Canonical SMILES: OC(=O)C(c1cccc2c1scc2)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C20H20N2O3S/c23-19(24)17(16-5-1-3-14-6-12-26-18(14)16)22-10-7-20(25,8-11-22)15-4-2-9-21-13-15/h1-6,9,12-13,17,25H,7-8,10-11H2,(H,23,24)
• InChIKey: SWEZHOPQSUINEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzothiophen-7-yl)-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: 1-benzothiophen-7-yl[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid
• 别名: 1-benzothien-7-yl(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.7906255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5263409
• LogD (pH = 7.4): -0.5026152
• Log P: -0.5017892
• 摩尔折射率: 99.8403 cm^3
• 极化性: 39.993114 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.76
• LOG S: -6.31
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4