1-{2-[ethyl(methyl)amino]acetyl}-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 565297
• 分子式: C18H25FN2O4
• 平均质量: 352.4005032
• 单一同位素质量: 352.17983551
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(C(=O)CN(CC)C)CC1
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)(Oc1cc(C)ccc1F)C(=O)O)C
• InChI: InChI=1S/C18H25FN2O4/c1-4-20(3)12-16(22)21-9-7-18(8-10-21,17(23)24)25-15-11-13(2)5-6-14(15)19/h5-6,11H,4,7-10,12H2,1-3H3,(H,23,24)
• InChIKey: DPIVKFNISVNJIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[ethyl(methyl)amino]acetyl}-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[ethyl(methyl)amino]acetyl}-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(N-ethyl-N-methylglycyl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.485633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0446862
• LogD (pH = 7.4): -1.1639409
• Log P: -1.0464368
• 摩尔折射率: 91.8031 cm^3
• 极化性: 35.277443 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 2.36
• LOG S: -3.79
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6