4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid

• ChemBase编号: 640641
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(Oc2c(nc(cc2)C)C)(C(=O)O)CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)(Oc1ccc(nc1C)C)C(=O)O
• InChI: InChI=1S/C18H22N4O3/c1-12-4-6-15(14(3)19-12)25-18(17(23)24)8-10-22(11-9-18)16-7-5-13(2)20-21-16/h4-7H,8-11H2,1-3H3,(H,23,24)
• InChIKey: MHPRKDNBPNEXHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid
• 别名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2020032
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.172741
• LogD (pH = 7.4): -2.1009936
• Log P: -1.1841611
• 摩尔折射率: 94.2327 cm^3
• 极化性: 35.220123 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: 1.56
• LOG S: -2.63
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 4