3-ethyl-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 677964
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: c1(c(nns1)C(C)C)CN1CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1snnc1C(C)C)C(=O)O
• InChI: InChI=1S/C14H23N3O2S/c1-4-14(13(18)19)6-5-7-17(9-14)8-11-12(10(2)3)15-16-20-11/h10H,4-9H2,1-3H3,(H,18,19)
• InChIKey: JOFRSKBPDKVFDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4919364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5127305
• LogD (pH = 7.4): 0.49354252
• Log P: 0.51449335
• 摩尔折射率: 79.8056 cm^3
• 极化性: 30.621893 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: -5.85
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5