3-ethyl-1-[5-(propan-2-yl)pyrimidin-4-yl]piperidine-3-carboxylic acid

• ChemBase编号: 393396
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(N2CC(C(=O)O)(CCC2)CC)c(C(C)C)cncn1
• Canonical SMILES: CCC1(CCCN(C1)c1ncncc1C(C)C)C(=O)O
• InChI: InChI=1S/C15H23N3O2/c1-4-15(14(19)20)6-5-7-18(9-15)13-12(11(2)3)8-16-10-17-13/h8,10-11H,4-7,9H2,1-3H3,(H,19,20)
• InChIKey: KPCYEVLLMQAAMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[5-(propan-2-yl)pyrimidin-4-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-(5-isopropylpyrimidin-4-yl)piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-(5-isopropyl-4-pyrimidinyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1012745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8036275
• LogD (pH = 7.4): 0.20820114
• Log P: 2.0745087
• 摩尔折射率: 78.9851 cm^3
• 极化性: 29.648378 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.91
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4