1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 377755
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(nc(ncc1CC)C)N1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O)C
• InChI: InChI=1S/C23H25N3O3/c1-3-17-15-24-16(2)25-21(17)26-12-10-23(11-13-26,22(27)28)29-20-9-8-18-6-4-5-7-19(18)14-20/h4-9,14-15H,3,10-13H2,1-2H3,(H,27,28)
• InChIKey: NOYGXRYBMMSHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(2-naphthyloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7340147
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.544872
• LogD (pH = 7.4): 1.442117
• Log P: 2.6126487
• 摩尔折射率: 112.2898 cm^3
• 极化性: 43.646282 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.1
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5