4-(2-fluoro-5-methylphenoxy)-1-(pyridin-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 794994
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(CC1)Cc1ncccc1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)Cc1ccccn1)C(=O)O)F
• InChI: InChI=1S/C19H21FN2O3/c1-14-5-6-16(20)17(12-14)25-19(18(23)24)7-10-22(11-8-19)13-15-4-2-3-9-21-15/h2-6,9,12H,7-8,10-11,13H2,1H3,(H,23,24)
• InChIKey: KFWSNDVPXNYHDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1429193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.085077755
• LogD (pH = 7.4): -0.21678701
• Log P: 0.08638551
• 摩尔折射率: 91.2878 cm^3
• 极化性: 35.34465 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.51
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5