1-(6-cyanopyridin-2-yl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 396833
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(c2nc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)(Oc1cc(C)ccc1F)C(=O)O
• InChI: InChI=1S/C19H18FN3O3/c1-13-5-6-15(20)16(11-13)26-19(18(24)25)7-9-23(10-8-19)17-4-2-3-14(12-21)22-17/h2-6,11H,7-10H2,1H3,(H,24,25)
• InChIKey: CXGMLTBKFYVDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyanopyridin-2-yl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-cyanopyridin-2-yl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(6-cyanopyridin-2-yl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2988229
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4174453
• LogD (pH = 7.4): 0.26552305
• Log P: 3.3727112
• 摩尔折射率: 93.359 cm^3
• 极化性: 35.001793 Å^3
• 极化表面积: 86.45 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: 2.63
• LOG S: -3.91
• 极化表面积: 86.45 Å^2
• 可自由旋转的化学键: 4