1-{2-[(5-chloropyrimidin-2-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid

• ChemBase编号: 638804
• 分子式: C16H22ClN3O3
• 平均质量: 339.81718
• 单一同位素质量: 339.13496926
• SMILES: c1(ncc(cn1)Cl)OC(CN1CCC(C(=O)O)CC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1ncc(cn1)Cl)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C16H22ClN3O3/c1-2-3-4-14(23-16-18-9-13(17)10-19-16)11-20-7-5-12(6-8-20)15(21)22/h2,9-10,12,14H,1,3-8,11H2,(H,21,22)
• InChIKey: DINUYXORWGECOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(5-chloropyrimidin-2-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[(5-chloropyrimidin-2-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid
• 别名: 1-{2-[(5-chloropyrimidin-2-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5155616
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.05747928
• LogD (pH = 7.4): 0.05151133
• Log P: 0.05974674
• 摩尔折射率: 88.5262 cm^3
• 极化性: 34.336437 Å^3
• 极化表面积: 75.55 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: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -6.36
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 8