1-(3,6-dimethylpyrazin-2-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 724913
• 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)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O)C
• InChI: InChI=1S/C22H23N3O3/c1-15-14-23-16(2)20(24-15)25-11-9-22(10-12-25,21(26)27)28-19-8-7-17-5-3-4-6-18(17)13-19/h3-8,13-14H,9-12H2,1-2H3,(H,26,27)
• InChIKey: WDUBNHPULIYJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,6-dimethylpyrazin-2-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3,6-dimethylpyrazin-2-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(3,6-dimethylpyrazin-2-yl)-4-(2-naphthyloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7389538
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.054565
• LogD (pH = 7.4): -0.4532668
• Log P: 2.617844
• 摩尔折射率: 106.2281 cm^3
• 极化性: 41.80547 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: 3.94
• LOG S: -4.92
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4