4-(2-fluoro-5-methylphenoxy)-1-(morpholine-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 607366
• 分子式: C18H23FN2O5
• 平均质量: 366.3840232
• 单一同位素质量: 366.15910007
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(C(=O)C2OCCNC2)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)C(=O)C1OCCNC1)C(=O)O)F
• InChI: InChI=1S/C18H23FN2O5/c1-12-2-3-13(19)14(10-12)26-18(17(23)24)4-7-21(8-5-18)16(22)15-11-20-6-9-25-15/h2-3,10,15,20H,4-9,11H2,1H3,(H,23,24)
• InChIKey: NFHVJTZSNZVLGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenoxy)-1-(morpholine-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluoro-5-methylphenoxy)-1-(morpholine-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(2-fluoro-5-methylphenoxy)-1-(morpholin-2-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3760352
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5374428
• LogD (pH = 7.4): -1.6815568
• Log P: -1.5405668
• 摩尔折射率: 90.5796 cm^3
• 极化性: 35.307014 Å^3
• 极化表面积: 88.1 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: 6
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.52
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 4