1-[(2-ethylpyrimidin-5-yl)methyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 837821
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)(Oc1cc(C)ccc1F)C(=O)O
• InChI: InChI=1S/C20H24FN3O3/c1-3-18-22-11-15(12-23-18)13-24-8-6-20(7-9-24,19(25)26)27-17-10-14(2)4-5-16(17)21/h4-5,10-12H,3,6-9,13H2,1-2H3,(H,25,26)
• InChIKey: VDVYGGHEWVIRIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-5-yl)methyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-ethylpyrimidin-5-yl)methyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(2-ethylpyrimidin-5-yl)methyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9157803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.052138317
• LogD (pH = 7.4): -0.12648198
• Log P: 0.0524261
• 摩尔折射率: 99.8825 cm^3
• 极化性: 38.075645 Å^3
• 极化表面积: 75.55 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: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.81
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6