2-[4-(acetamidomethyl)piperidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)acetic acid

• ChemBase编号: 723172
• 分子式: C17H23FN2O4
• 平均质量: 338.3739232
• 单一同位素质量: 338.16418545
• SMILES: c1(C(N2CCC(CNC(=O)C)CC2)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCC(CC1)CNC(=O)C)C(=O)O)F
• InChI: InChI=1S/C17H23FN2O4/c1-11(21)19-10-12-5-7-20(8-6-12)16(17(22)23)14-9-13(18)3-4-15(14)24-2/h3-4,9,12,16H,5-8,10H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: FSRFOBIYXXUYLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(acetamidomethyl)piperidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)acetic acid
• IUPAC传统名: [4-(acetamidomethyl)piperidin-1-yl](5-fluoro-2-methoxyphenyl)acetic acid
• 别名: {4-[(acetylamino)methyl]piperidin-1-yl}(5-fluoro-2-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2033473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6440767
• LogD (pH = 7.4): -1.6838615
• Log P: -1.643746
• 摩尔折射率: 86.7538 cm^3
• 极化性: 33.51669 Å^3
• 极化表面积: 78.87 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: 2
• Log P: -0.96
• LOG S: -4.23
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6