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

• ChemBase编号: 777448
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1c(nc(cc1N1CC(C(=O)O)NCC1)C)N1CCCCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)c1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C15H23N5O2/c1-11-9-13(20-8-5-16-12(10-20)14(21)22)18-15(17-11)19-6-3-2-4-7-19/h9,12,16H,2-8,10H2,1H3,(H,21,22)
• InChIKey: PURANWIABBBIRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2436576
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4701228
• LogD (pH = 7.4): -1.1440644
• Log P: -0.9260708
• 摩尔折射率: 85.1578 cm^3
• 极化性: 31.610065 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -4.96
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3