1-(6-ethylpyrimidin-4-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 461571
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(N2CCC(C(=O)O)(Oc3cc4c(cc3)cccc4)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C22H23N3O3/c1-2-18-14-20(24-15-23-18)25-11-9-22(10-12-25,21(26)27)28-19-8-7-16-5-3-4-6-17(16)13-19/h3-8,13-15H,2,9-12H2,1H3,(H,26,27)
• InChIKey: FQHJHXWXPLNDRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.76

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.5324457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8452655
• LogD (pH = 7.4): 0.6989226
• Log P: 1.954185
• 摩尔折射率: 107.2416 cm^3
• 极化性: 41.87913 Å^3
• 极化表面积: 75.55 Å^2