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

• ChemBase编号: 675057
• 分子式: C12H17N3O2S
• 平均质量: 267.34728
• 单一同位素质量: 267.1041478
• SMILES: c1(sc(nn1)C)N1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)c1nnc(s1)C)C(=O)O
• InChI: InChI=1S/C12H17N3O2S/c1-3-5-12(10(16)17)6-4-7-15(8-12)11-14-13-9(2)18-11/h3H,1,4-8H2,2H3,(H,16,17)
• InChIKey: BIOUEPVFWXAALY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3863263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8887292
• LogD (pH = 7.4): -0.86535627
• Log P: 2.0338323
• 摩尔折射率: 71.7068 cm^3
• 极化性: 26.3255 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.79
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4