4-(naphthalen-2-yloxy)-1-(trimethylpyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 788466
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(c(c(nc(n1)C)C)C)N1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O)C
• InChI: InChI=1S/C23H25N3O3/c1-15-16(2)24-17(3)25-21(15)26-12-10-23(11-13-26,22(27)28)29-20-9-8-18-6-4-5-7-19(18)14-20/h4-9,14H,10-13H2,1-3H3,(H,27,28)
• InChIKey: YRTNLJCEHARNPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-2-yloxy)-1-(trimethylpyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(naphthalen-2-yloxy)-1-(trimethylpyrimidin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-naphthyloxy)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7516246
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8084215
• LogD (pH = 7.4): 1.2294428
• Log P: 1.8261557
• 摩尔折射率: 112.2803 cm^3
• 极化性: 43.568207 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: 3.96
• LOG S: -5.04
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4