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

• ChemBase编号: 775881
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: C1(C(=O)O)(Oc2ccc(Cl)cc2)CCN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)(Oc1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C19H22ClN3O3/c1-2-17-21-11-14(12-22-17)13-23-9-7-19(8-10-23,18(24)25)26-16-5-3-15(20)4-6-16/h3-6,11-12H,2,7-10,13H2,1H3,(H,24,25)
• InChIKey: CBAJZKLCCGPKEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8049593
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.035016563
• LogD (pH = 7.4): -0.18701223
• Log P: -0.034732446
• 摩尔折射率: 99.4297 cm^3
• 极化性: 38.503082 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: 0.25
• LOG S: -4.23
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6