1-methyl-4-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine-2-carboxylic acid

• ChemBase编号: 777097
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: C1(CN(c2ncc(C(=O)N3CCCC3)cc2)CCN1C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)c1ccc(cn1)C(=O)N1CCCC1
• InChI: InChI=1S/C16H22N4O3/c1-18-8-9-20(11-13(18)16(22)23)14-5-4-12(10-17-14)15(21)19-6-2-3-7-19/h4-5,10,13H,2-3,6-9,11H2,1H3,(H,22,23)
• InChIKey: FJQUAOYCDJRJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[5-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.89910084
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0400608
• LogD (pH = 7.4): -2.0801175
• Log P: -2.0329924
• 摩尔折射率: 86.936 cm^3
• 极化性: 32.448677 Å^3
• 极化表面积: 76.98 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: 1
• Log P: -0.35
• LOG S: -4.6
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3