2-[2-fluoro-6-(propan-2-yloxy)phenyl]-2-[4-(pyridin-4-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 732848
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: c1(c(OC(C)C)cccc1F)C(N1CCC(CC1)c1ccncc1)C(=O)O
• Canonical SMILES: CC(Oc1cccc(c1C(N1CCC(CC1)c1ccncc1)C(=O)O)F)C
• InChI: InChI=1S/C21H25FN2O3/c1-14(2)27-18-5-3-4-17(22)19(18)20(21(25)26)24-12-8-16(9-13-24)15-6-10-23-11-7-15/h3-7,10-11,14,16,20H,8-9,12-13H2,1-2H3,(H,25,26)
• InChIKey: AYDMKFCOIDLBDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-6-(propan-2-yloxy)phenyl]-2-[4-(pyridin-4-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: (2-fluoro-6-isopropoxyphenyl)[4-(pyridin-4-yl)piperidin-1-yl]acetic acid
• 别名: (2-fluoro-6-isopropoxyphenyl)(4-pyridin-4-ylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.3309708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47654167
• LogD (pH = 7.4): 0.67211294
• Log P: 0.6919339
• 摩尔折射率: 100.9063 cm^3
• 极化性: 39.009975 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: 3.09
• LOG S: -5.32
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6