1-(6-methylpyridazin-3-yl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 344141
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C1(C(=O)O)(CCN(c2nnc(cc2)C)CC1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)c1ccc(nn1)C)C(=O)O
• InChI: InChI=1S/C17H20N4O3/c1-12-3-5-14(11-18-12)24-17(16(22)23)7-9-21(10-8-17)15-6-4-13(2)19-20-15/h3-6,11H,7-10H2,1-2H3,(H,22,23)
• InChIKey: LNHBYFGJDMIWHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methylpyridazin-3-yl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-methylpyridazin-3-yl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-(6-methylpyridazin-3-yl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.095889
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0925075
• LogD (pH = 7.4): -2.3970094
• Log P: -0.9304749
• 摩尔折射率: 89.6412 cm^3
• 极化性: 33.459904 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.14
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 4