1-(2-amino-2-methylpropanoyl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 560954
• 分子式: C17H23FN2O4
• 平均质量: 338.3739232
• 单一同位素质量: 338.16418545
• SMILES: C1(Oc2c(cc(cc2)F)C)(C(=O)O)CCN(C(=O)C(N)(C)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)C)OC1(CCN(CC1)C(=O)C(N)(C)C)C(=O)O
• InChI: InChI=1S/C17H23FN2O4/c1-11-10-12(18)4-5-13(11)24-17(15(22)23)6-8-20(9-7-17)14(21)16(2,3)19/h4-5,10H,6-9,19H2,1-3H3,(H,22,23)
• InChIKey: IYBRZYROCMNMLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-2-methylpropanoyl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-amino-2-methylpropanoyl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 4-(4-fluoro-2-methylphenoxy)-1-(2-methylalanyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5557659
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7573698
• LogD (pH = 7.4): -0.77623343
• Log P: -0.75523883
• 摩尔折射率: 86.1924 cm^3
• 极化性: 33.449844 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.31
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4