1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 535758
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)(Oc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C19H22FN3O3/c1-2-17-21-9-6-15(22-17)13-23-10-7-19(8-11-23,18(24)25)26-16-5-3-4-14(20)12-16/h3-6,9,12H,2,7-8,10-11,13H2,1H3,(H,24,25)
• InChIKey: LLECHEGBSPIKPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8146245
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27318746
• LogD (pH = 7.4): -0.63813376
• Log P: -0.2670488
• 摩尔折射率: 94.3191 cm^3
• 极化性: 36.31778 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: 1.77
• LOG S: -5.4
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6