1-(2-methyl-1,3-thiazole-4-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 468814
• 分子式: C17H18N2O4S
• 平均质量: 346.40082
• 单一同位素质量: 346.09872807
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C17H18N2O4S/c1-12-18-14(11-24-12)15(20)19-9-7-17(8-10-19,16(21)22)23-13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,21,22)
• InChIKey: UTRLMVAOCBULLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1,3-thiazole-4-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-methyl-1,3-thiazole-4-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6300316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06965391
• LogD (pH = 7.4): -1.5352446
• Log P: 1.7972877
• 摩尔折射率: 88.3155 cm^3
• 极化性: 33.90466 Å^3
• 极化表面积: 79.73 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: 1
• Log P: 0.97
• LOG S: -2.55
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4