1-[2-(dimethylamino)acetyl]-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 760172
• 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)CN(C)C)CC1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)(Oc1ccc(cc1C)F)C(=O)O)C
• InChI: InChI=1S/C17H23FN2O4/c1-12-10-13(18)4-5-14(12)24-17(16(22)23)6-8-20(9-7-17)15(21)11-19(2)3/h4-5,10H,6-9,11H2,1-3H3,(H,22,23)
• InChIKey: AKBNTIVPSKZJAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)acetyl]-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(dimethylamino)acetyl]-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(N,N-dimethylglycyl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5557199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3898138
• LogD (pH = 7.4): -1.587299
• Log P: -1.3948069
• 摩尔折射率: 87.0545 cm^3
• 极化性: 33.449844 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: 1.95
• LOG S: -3.33
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5