1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 860964
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: C1(C(=O)O)(CN(Cc2nnc(s2)C)CCC1)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)Cc1nnc(s1)C)C(=O)O)C
• InChI: InChI=1S/C15H23N3O2S/c1-11(2)5-7-15(14(19)20)6-4-8-18(10-15)9-13-17-16-12(3)21-13/h5H,4,6-10H2,1-3H3,(H,19,20)
• InChIKey: QYUIGKNCOPUQOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5822496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7912821
• LogD (pH = 7.4): -0.9263225
• Log P: -0.79304343
• 摩尔折射率: 85.6301 cm^3
• 极化性: 32.197464 Å^3
• 极化表面积: 66.32 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.93
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5