1-(5,6-dimethylpyrimidin-4-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 468082
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(c(ncn1)C)C)N1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1ncnc(c1C)C)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-13-14(2)20-12-21-17(13)22-10-8-19(9-11-22,18(23)24)26-16-7-5-4-6-15(16)25-3/h4-7,12H,8-11H2,1-3H3,(H,23,24)
• InChIKey: XVKWIFGHOUIZJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5,6-dimethylpyrimidin-4-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5,6-dimethylpyrimidin-4-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(5,6-dimethylpyrimidin-4-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.400132
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.4567271
• LogD (pH = 7.4): -0.6579721
• Log P: 0.56339675
• 摩尔折射率: 97.6689 cm^3
• 极化性: 36.86046 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.35
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5