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

• ChemBase编号: 538832
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(nc(ncc1C)C)N1CCC(C(=O)O)(CC1)CCc1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)N1CCC(CC1)(CCc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C20H25N3O2/c1-15-14-21-16(2)22-18(15)23-12-10-20(11-13-23,19(24)25)9-8-17-6-4-3-5-7-17/h3-7,14H,8-13H2,1-2H3,(H,24,25)
• InChIKey: XSEQSORMJBLQEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.258294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.734326
• LogD (pH = 7.4): 1.6303245
• Log P: 2.7733293
• 摩尔折射率: 99.3099 cm^3
• 极化性: 37.311405 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.1
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5