4-(2-methoxyphenoxy)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid

• ChemBase编号: 602617
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1ccc(nn1)C)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-13-7-8-16(20-19-13)21-11-9-18(10-12-21,17(22)23)25-15-6-4-3-5-14(15)24-2/h3-8H,9-12H2,1-2H3,(H,22,23)
• InChIKey: ITBYUJCLADOMHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-(6-methyl-3-pyridazinyl)-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2170684
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.42777973
• LogD (pH = 7.4): -1.6209469
• Log P: 0.46754393
• 摩尔折射率: 93.6698 cm^3
• 极化性: 35.110027 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.61
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5