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

• ChemBase编号: 543826
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: C1(C(=O)O)(CCN(c2nnc(cc2)C)CC1)Oc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)OC1(CCN(CC1)c1ccc(nn1)C)C(=O)O
• InChI: InChI=1S/C17H18ClN3O3/c1-12-2-7-15(20-19-12)21-10-8-17(9-11-21,16(22)23)24-14-5-3-13(18)4-6-14/h2-7H,8-11H2,1H3,(H,22,23)
• InChIKey: SGMSGIFDSWNFAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.258887
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37375182
• LogD (pH = 7.4): -0.8503731
• Log P: 1.2641414
• 摩尔折射率: 92.0114 cm^3
• 极化性: 34.472164 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: 2.73
• LOG S: -3.67
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4