1-(6-methylpyridazin-3-yl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 652458
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C1(C(=O)O)(CCN(c2nnc(cc2)C)CC1)Oc1ccccc1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C17H19N3O3/c1-13-7-8-15(19-18-13)20-11-9-17(10-12-20,16(21)22)23-14-5-3-2-4-6-14/h2-8H,9-12H2,1H3,(H,21,22)
• InChIKey: ILMYLXIYMWGZEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methylpyridazin-3-yl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-methylpyridazin-3-yl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-(6-methylpyridazin-3-yl)-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.319251
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17159371
• LogD (pH = 7.4): -1.4401467
• Log P: 0.71024543
• 摩尔折射率: 87.2066 cm^3
• 极化性: 32.57044 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.54
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4