2-(3-chloro-4-fluorophenyl)-2-[4-(pyridin-3-yloxy)piperidin-1-yl]acetic acid

• ChemBase编号: 759294
• 分子式: C18H18ClFN2O3
• 平均质量: 364.7985232
• 单一同位素质量: 364.09899835
• SMILES: c1(C(N2CCC(CC2)Oc2cnccc2)C(=O)O)cc(c(cc1)F)Cl
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)Cl)F)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C18H18ClFN2O3/c19-15-10-12(3-4-16(15)20)17(18(23)24)22-8-5-13(6-9-22)25-14-2-1-7-21-11-14/h1-4,7,10-11,13,17H,5-6,8-9H2,(H,23,24)
• InChIKey: JMJSACJCOYSWRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-fluorophenyl)-2-[4-(pyridin-3-yloxy)piperidin-1-yl]acetic acid
• IUPAC传统名: (3-chloro-4-fluorophenyl)[4-(pyridin-3-yloxy)piperidin-1-yl]acetic acid
• 别名: (3-chloro-4-fluorophenyl)[4-(pyridin-3-yloxy)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.9360999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.025287297
• LogD (pH = 7.4): -0.084676236
• Log P: 0.06408048
• 摩尔折射率: 91.2791 cm^3
• 极化性: 35.527813 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: 3.49
• LOG S: -6.91
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5