1-{2-[(6-methoxypyrimidin-4-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid

• ChemBase编号: 472553
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(ncnc(c1)OC)OC(CN1CCC(C(=O)O)CC1)CCC=C
• Canonical SMILES: COc1ncnc(c1)OC(CN1CCC(CC1)C(=O)O)CCC=C
• InChI: InChI=1S/C17H25N3O4/c1-3-4-5-14(24-16-10-15(23-2)18-12-19-16)11-20-8-6-13(7-9-20)17(21)22/h3,10,12-14H,1,4-9,11H2,2H3,(H,21,22)
• InChIKey: OFSOKVUMOQBRIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(6-methoxypyrimidin-4-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[(6-methoxypyrimidin-4-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid
• 别名: 1-{2-[(6-methoxypyrimidin-4-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4919233
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.1939741
• LogD (pH = 7.4): -0.20077452
• Log P: -0.1918419
• 摩尔折射率: 90.8656 cm^3
• 极化性: 34.93775 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.76
• LOG S: -6.07
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 9