3-(3-methylbut-2-en-1-yl)-1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 522896
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C(C)C)CCC2)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C17H25N3O3S/c1-4-6-13-14(24-19-18-13)15(21)20-10-5-8-17(11-20,16(22)23)9-7-12(2)3/h7H,4-6,8-11H2,1-3H3,(H,22,23)
• InChIKey: NEDMXQUDHGMYOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbut-2-en-1-yl)-1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methylbut-2-en-1-yl)-1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(3-methyl-2-buten-1-yl)-1-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.121803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8761016
• LogD (pH = 7.4): 0.18395175
• Log P: 3.269068
• 摩尔折射率: 94.7618 cm^3
• 极化性: 35.423363 Å^3
• 极化表面积: 83.39 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.25
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 6