4-(2-fluoro-5-methylphenoxy)-1-(3-fluoropyridin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 507477
• 分子式: C18H18F2N2O3
• 平均质量: 348.3439264
• 单一同位素质量: 348.12854889
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(c2c(F)cncc2)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)c1ccncc1F)C(=O)O)F
• InChI: InChI=1S/C18H18F2N2O3/c1-12-2-3-13(19)16(10-12)25-18(17(23)24)5-8-22(9-6-18)15-4-7-21-11-14(15)20/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,23,24)
• InChIKey: RPXZADDSDSSGKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenoxy)-1-(3-fluoropyridin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluoro-5-methylphenoxy)-1-(3-fluoropyridin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-fluoro-5-methylphenoxy)-1-(3-fluoropyridin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5035324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7640464
• LogD (pH = 7.4): 0.7707162
• Log P: 1.8063768
• 摩尔折射率: 87.9123 cm^3
• 极化性: 32.88914 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.99
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4