4-phenoxy-1-[2-(1,3-thiazol-4-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 610312
• 分子式: C17H18N2O4S
• 平均质量: 346.40082
• 单一同位素质量: 346.09872807
• SMILES: C1(C(=O)O)(CCN(C(=O)Cc2ncsc2)CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)Cc1ncsc1
• InChI: InChI=1S/C17H18N2O4S/c20-15(10-13-11-24-12-18-13)19-8-6-17(7-9-19,16(21)22)23-14-4-2-1-3-5-14/h1-5,11-12H,6-10H2,(H,21,22)
• InChIKey: RUMZHXLPEPDEPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxy-1-[2-(1,3-thiazol-4-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-phenoxy-1-[2-(1,3-thiazol-4-yl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-phenoxy-1-(1,3-thiazol-4-ylacetyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8255424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.05749888
• LogD (pH = 7.4): -1.6122893
• Log P: 1.5186117
• 摩尔折射率: 87.9262 cm^3
• 极化性: 34.17388 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.85
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5