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

• ChemBase编号: 574037
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: C1(C(=O)O)(CN(C(=O)Cc2nc(sc2)C)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)Cc1csc(n1)C)C(=O)O
• InChI: InChI=1S/C15H20N2O3S/c1-3-5-15(14(19)20)6-4-7-17(10-15)13(18)8-12-9-21-11(2)16-12/h3,9H,1,4-8,10H2,2H3,(H,19,20)
• InChIKey: NZKUHEDTZSSVNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.459532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6549947
• LogD (pH = 7.4): -1.0972092
• Log P: 1.5758975
• 摩尔折射率: 80.2333 cm^3
• 极化性: 30.930838 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.84
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5