1-(6-methylpyridazin-3-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 652273
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C20H20N4O3/c1-14-4-7-18(23-22-14)24-11-8-20(9-12-24,19(25)26)27-16-5-6-17-15(13-16)3-2-10-21-17/h2-7,10,13H,8-9,11-12H2,1H3,(H,25,26)
• InChIKey: CAKPNQIWFJCRCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.275682
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.09238385
• LogD (pH = 7.4): -1.23673
• Log P: 0.417095
• 摩尔折射率: 101.1279 cm^3
• 极化性: 39.159817 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: 2.14
• LOG S: -3.29
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 4