2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(6-methoxypyridin-3-yl)acetic acid

• ChemBase编号: 655100
• 分子式: C19H21FN2O4
• 平均质量: 360.3794432
• 单一同位素质量: 360.14853538
• SMILES: N1(C(C(=O)O)c2cnc(cc2)OC)CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cn1)C(N1CCC(CC1)Oc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C19H21FN2O4/c1-25-17-7-2-13(12-21-17)18(19(23)24)22-10-8-16(9-11-22)26-15-5-3-14(20)4-6-15/h2-7,12,16,18H,8-11H2,1H3,(H,23,24)
• InChIKey: COZPIURDLWXQSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(6-methoxypyridin-3-yl)acetic acid
• IUPAC传统名: [4-(4-fluorophenoxy)piperidin-1-yl](6-methoxypyridin-3-yl)acetic acid
• 别名: [4-(4-fluorophenoxy)piperidin-1-yl](6-methoxypyridin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.22655118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10944312
• LogD (pH = 7.4): -0.15920715
• Log P: -0.10901267
• 摩尔折射率: 93.251 cm^3
• 极化性: 36.129734 Å^3
• 极化表面积: 71.89 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: 6
• 质子供体: 1
• Log P: 3.03
• LOG S: -6.49
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6