1-(4-carbamoylpyridin-2-yl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 547727
• 分子式: C18H18FN3O4
• 平均质量: 359.3516232
• 单一同位素质量: 359.12813429
• SMILES: C1(C(=O)O)(Oc2c(F)cccc2)CCN(c2cc(C(=O)N)ccn2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nccc(c1)C(=O)N)Oc1ccccc1F
• InChI: InChI=1S/C18H18FN3O4/c19-13-3-1-2-4-14(13)26-18(17(24)25)6-9-22(10-7-18)15-11-12(16(20)23)5-8-21-15/h1-5,8,11H,6-7,9-10H2,(H2,20,23)(H,24,25)
• InChIKey: FDAQKAVOMNOLPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-carbamoylpyridin-2-yl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-carbamoylpyridin-2-yl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-[4-(aminocarbonyl)pyridin-2-yl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2827384
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.26532513
• LogD (pH = 7.4): -1.5716829
• Log P: 0.44885936
• 摩尔折射率: 92.0466 cm^3
• 极化性: 34.29454 Å^3
• 极化表面积: 105.75 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: 2
• Log P: 1.45
• LOG S: -3.06
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 5