1-[2-(1,3-thiazol-2-yloxy)hex-5-en-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 394560
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: c1(nccs1)OC(CN1CCC(C(=O)O)CC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccs1)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C15H22N2O3S/c1-2-3-4-13(20-15-16-7-10-21-15)11-17-8-5-12(6-9-17)14(18)19/h2,7,10,12-13H,1,3-6,8-9,11H2,(H,18,19)
• InChIKey: RDTLJBRVCIPWCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1,3-thiazol-2-yloxy)hex-5-en-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(1,3-thiazol-2-yloxy)hex-5-en-1-yl]piperidine-4-carboxylic acid
• 别名: 1-[2-(1,3-thiazol-2-yloxy)hex-5-en-1-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9664397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.039311796
• LogD (pH = 7.4): 0.032944888
• Log P: 0.04592073
• 摩尔折射率: 81.7928 cm^3
• 极化性: 31.996826 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -6.29
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8