2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-[4-(propan-2-yloxy)phenyl]acetic acid

• ChemBase编号: 554558
• 分子式: C22H26FNO4
• 平均质量: 387.4445432
• 单一同位素质量: 387.18458654
• SMILES: N1(C(C(=O)O)c2ccc(OC(C)C)cc2)CCC(Oc2c(F)cccc2)CC1
• Canonical SMILES: CC(Oc1ccc(cc1)C(N1CCC(CC1)Oc1ccccc1F)C(=O)O)C
• InChI: InChI=1S/C22H26FNO4/c1-15(2)27-17-9-7-16(8-10-17)21(22(25)26)24-13-11-18(12-14-24)28-20-6-4-3-5-19(20)23/h3-10,15,18,21H,11-14H2,1-2H3,(H,25,26)
• InChIKey: BCOVDTLOAYEFMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2696452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2880605
• LogD (pH = 7.4): 1.2691534
• Log P: 1.2881846
• 摩尔折射率: 104.2618 cm^3
• 极化性: 40.664364 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.97
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7