4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-phenylpiperazine-2-carboxylic acid

• ChemBase编号: 414134
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: C1(N(CCN(C1)C(=O)CCc1c(ncs1)C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(CCN1c1ccccc1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H21N3O3S/c1-13-16(25-12-19-13)7-8-17(22)20-9-10-21(15(11-20)18(23)24)14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3,(H,23,24)
• InChIKey: LAZIWUBQNKZMNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-phenylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-phenylpiperazine-2-carboxylic acid
• 别名: 4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-phenyl-2-piperazinecarboxylic acid

理论计算性质

JChem

• 摩尔折射率: 95.6987 cm^3
• 极化性: 36.36963 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.2992797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.801858
• LogD (pH = 7.4): -0.93115616
• Log P: 1.929599

Provided by Chembridge

• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.93