2-{2-[2-(1-ethylpiperidin-4-yl)acetamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 464756
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: c1(c(nc(s1)CCNC(=O)CC1CCN(CC1)CC)C)C(=O)O
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C16H25N3O3S/c1-3-19-8-5-12(6-9-19)10-13(20)17-7-4-14-18-11(2)15(23-14)16(21)22/h12H,3-10H2,1-2H3,(H,17,20)(H,21,22)
• InChIKey: NDMXSNCVIMYJKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(1-ethylpiperidin-4-yl)acetamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-{2-[2-(1-ethylpiperidin-4-yl)acetamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid
• 别名: 2-(2-{[(1-ethyl-4-piperidinyl)acetyl]amino}ethyl)-4-methyl-1,3-thiazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0443938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8917375
• LogD (pH = 7.4): -1.8984495
• Log P: -1.8910968
• 摩尔折射率: 89.8918 cm^3
• 极化性: 34.536293 Å^3
• 极化表面积: 82.53 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: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.11
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7