1-[(5-acetylthiophen-3-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 786358
• 分子式: C20H23NO5S
• 平均质量: 389.46532
• 单一同位素质量: 389.12969384
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(Cc2cc(sc2)C(=O)C)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1csc(c1)C(=O)C)C(=O)O
• InChI: InChI=1S/C20H23NO5S/c1-14(22)18-11-15(13-27-18)12-21-9-7-20(8-10-21,19(23)24)26-17-6-4-3-5-16(17)25-2/h3-6,11,13H,7-10,12H2,1-2H3,(H,23,24)
• InChIKey: QCDHLOFILBHGJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-acetylthiophen-3-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-acetylthiophen-3-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(5-acetyl-3-thienyl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4028041
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.09086673
• LogD (pH = 7.4): -0.4484922
• Log P: -0.0909062
• 摩尔折射率: 102.4652 cm^3
• 极化性: 39.76254 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -6.04
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7