1-(3-fluoropyridine-4-carbonyl)-4-(4-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 598341
• 分子式: C19H19FN2O4
• 平均质量: 358.3635632
• 单一同位素质量: 358.13288532
• SMILES: C(=O)(c1c(F)cncc1)N1CCC(C(=O)O)(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCN(CC1)C(=O)c1ccncc1F)C(=O)O
• InChI: InChI=1S/C19H19FN2O4/c1-13-2-4-14(5-3-13)26-19(18(24)25)7-10-22(11-8-19)17(23)15-6-9-21-12-16(15)20/h2-6,9,12H,7-8,10-11H2,1H3,(H,24,25)
• InChIKey: GGUJZYYXEYMTRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoropyridine-4-carbonyl)-4-(4-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-fluoropyridine-4-carbonyl)-4-(4-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(3-fluoroisonicotinoyl)-4-(4-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.43291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.004282468
• LogD (pH = 7.4): -1.3284395
• Log P: 2.0680308
• 摩尔折射率: 92.1391 cm^3
• 极化性: 34.885254 Å^3
• 极化表面积: 79.73 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: 0.91
• LOG S: -2.59
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4