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

• ChemBase编号: 397559
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1(N2CCC(C(=O)O)(Oc3cc(F)ccc3)CC2)nc(cnc1C)C
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)c1nc(C)cnc1C)C(=O)O
• InChI: InChI=1S/C18H20FN3O3/c1-12-11-20-13(2)16(21-12)22-8-6-18(7-9-22,17(23)24)25-15-5-3-4-14(19)10-15/h3-5,10-11H,6-9H2,1-2H3,(H,23,24)
• InChIKey: MZAZCSALMKPUNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5429938
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0022109793
• LogD (pH = 7.4): -1.3755468
• Log P: 1.7267877
• 摩尔折射率: 89.9943 cm^3
• 极化性: 34.044018 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: 2.81
• LOG S: -3.72
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4