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

• ChemBase编号: 447984
• 分子式: C17H23FN2O4
• 平均质量: 338.3739232
• 单一同位素质量: 338.16418545
• SMILES: c1(c(OC(C)C)cccc1F)C(N1CCC(C(=O)N)CC1)C(=O)O
• Canonical SMILES: CC(Oc1cccc(c1C(N1CCC(CC1)C(=O)N)C(=O)O)F)C
• InChI: InChI=1S/C17H23FN2O4/c1-10(2)24-13-5-3-4-12(18)14(13)15(17(22)23)20-8-6-11(7-9-20)16(19)21/h3-5,10-11,15H,6-9H2,1-2H3,(H2,19,21)(H,22,23)
• InChIKey: RYNZWNMLXATDEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3579365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0853584
• LogD (pH = 7.4): -1.1534988
• Log P: -1.0847505
• 摩尔折射率: 86.4817 cm^3
• 极化性: 33.516376 Å^3
• 极化表面积: 92.86 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: 1.54
• LOG S: -5.05
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 6