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

• ChemBase编号: 581368
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(c2ncc(C(=O)C)cc2)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)c1ccc(cn1)C(=O)C)C(=O)O)F
• InChI: InChI=1S/C20H21FN2O4/c1-13-3-5-16(21)17(11-13)27-20(19(25)26)7-9-23(10-8-20)18-6-4-15(12-22-18)14(2)24/h3-6,11-12H,7-10H2,1-2H3,(H,25,26)
• InChIKey: ZOCRJQCMOBUTSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4536445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1165721
• LogD (pH = 7.4): -0.2669183
• Log P: 1.5985636
• 摩尔折射率: 98.4122 cm^3
• 极化性: 36.903397 Å^3
• 极化表面积: 79.73 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: 2.89
• LOG S: -3.99
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5