3-propyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxylic acid

• ChemBase编号: 513908
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: c1(sc(nn1)CCC)N1CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCc1nnc(s1)N1CCCC(C1)(CCC)C(=O)O
• InChI: InChI=1S/C14H23N3O2S/c1-3-6-11-15-16-13(20-11)17-9-5-8-14(10-17,7-4-2)12(18)19/h3-10H2,1-2H3,(H,18,19)
• InChIKey: WWLMGAARVHHELN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-propyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxylic acid
• 别名: 3-propyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4078336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3579683
• LogD (pH = 7.4): 0.6005104
• Log P: 3.4829247
• 摩尔折射率: 80.8906 cm^3
• 极化性: 30.231848 Å^3
• 极化表面积: 66.32 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: 2.6
• LOG S: -3.19
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6