4-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperazine-2-carboxylic acid

• ChemBase编号: 339817
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1c(nc(cc1N1CC(C(=O)O)NCC1)CC)N1CCCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCCC1)N1CCNC(C1)C(=O)O
• InChI: InChI=1S/C16H25N5O2/c1-2-12-10-14(21-9-6-17-13(11-21)15(22)23)19-16(18-12)20-7-4-3-5-8-20/h10,13,17H,2-9,11H2,1H3,(H,22,23)
• InChIKey: MZDZGKZKOGVBEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperazine-2-carboxylic acid
• 别名: 4-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3134758
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6890153
• LogD (pH = 7.4): -0.36371
• Log P: -0.19660644
• 摩尔折射率: 89.7847 cm^3
• 极化性: 33.443493 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 2
• Log P: 2.24
• LOG S: -5.51
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4