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

• ChemBase编号: 470195
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: N1(C(C(=O)O)c2ccc(cc2)F)CCC(CC1)OCc1cnccc1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)F)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H21FN2O3/c20-16-5-3-15(4-6-16)18(19(23)24)22-10-7-17(8-11-22)25-13-14-2-1-9-21-12-14/h1-6,9,12,17-18H,7-8,10-11,13H2,(H,23,24)
• InChIKey: DWFNKKHVKSKSKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1710405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57229984
• LogD (pH = 7.4): -0.52745205
• Log P: -0.51993006
• 摩尔折射率: 91.5782 cm^3
• 极化性: 35.427547 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.52
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6