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

• ChemBase编号: 840629
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(c2nccnc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1cnccn1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H19N3O3/c24-19(25)20(7-11-23(12-8-20)18-14-21-9-10-22-18)26-17-6-5-15-3-1-2-4-16(15)13-17/h1-6,9-10,13-14H,7-8,11-12H2,(H,24,25)
• InChIKey: FXKBSIFCBWPOQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5590854
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.641952
• LogD (pH = 7.4): -0.7724881
• Log P: 2.4446895
• 摩尔折射率: 97.0451 cm^3
• 极化性: 38.274014 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: 3.02
• LOG S: -3.93
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4