2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid

• ChemBase编号: 590087
• 分子式: C20H27FN2O4
• 平均质量: 378.4377832
• 单一同位素质量: 378.19548557
• SMILES: C(=O)(N1CCCCC1)C1CCN(C(c2cc(c(cc2)OC)F)C(=O)O)CC1
• Canonical SMILES: COc1ccc(cc1F)C(N1CCC(CC1)C(=O)N1CCCCC1)C(=O)O
• InChI: InChI=1S/C20H27FN2O4/c1-27-17-6-5-15(13-16(17)21)18(20(25)26)22-11-7-14(8-12-22)19(24)23-9-3-2-4-10-23/h5-6,13-14,18H,2-4,7-12H2,1H3,(H,25,26)
• InChIKey: IRNVBZMFYFTFOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid
• IUPAC传统名: (3-fluoro-4-methoxyphenyl)[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid
• 别名: (3-fluoro-4-methoxyphenyl)[4-(piperidin-1-ylcarbonyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2339205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57145184
• LogD (pH = 7.4): -0.6060847
• Log P: -0.57117486
• 摩尔折射率: 99.2497 cm^3
• 极化性: 38.2919 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -6.19
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5