1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 460967
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: C1(C(=O)O)(CN(Cc2nc(sc2)CC)CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)Cc1csc(n1)CC)C(=O)O
• InChI: InChI=1S/C15H24N2O2S/c1-3-6-15(14(18)19)7-5-8-17(11-15)9-12-10-20-13(4-2)16-12/h10H,3-9,11H2,1-2H3,(H,18,19)
• InChIKey: MQVBDUBJXCQJQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-propyl-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7272043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44389167
• LogD (pH = 7.4): 0.39787623
• Log P: 0.44649854
• 摩尔折射率: 80.2854 cm^3
• 极化性: 31.442612 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.87
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6