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

• ChemBase编号: 468503
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: C(=O)(C1CCN(CC(Oc2ncc(Cl)cc2)CCC=C)CC1)O
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)Cl)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C17H23ClN2O3/c1-2-3-4-15(23-16-6-5-14(18)11-19-16)12-20-9-7-13(8-10-20)17(21)22/h2,5-6,11,13,15H,1,3-4,7-10,12H2,(H,21,22)
• InChIKey: RXSPZDJEYOBFKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.5770814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67816806
• LogD (pH = 7.4): 0.6759885
• Log P: 0.6809092
• 摩尔折射率: 90.0725 cm^3
• 极化性: 35.17623 Å^3
• 极化表面积: 62.66 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -7.01
• 极化表面积: 62.66 Å^2