6-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]pyridine-2-carboxylic acid

• ChemBase编号: 734929
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(C(CN(Cc2nc(C(=O)O)ccc2)CC1)(C)C)CC
• Canonical SMILES: CCN1CCN(CC1(C)C)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C15H23N3O2/c1-4-18-9-8-17(11-15(18,2)3)10-12-6-5-7-13(16-12)14(19)20/h5-7H,4,8-11H2,1-3H3,(H,19,20)
• InChIKey: VAGKIJPYAUZROA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]pyridine-2-carboxylic acid
• 别名: 6-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2443659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0332198
• LogD (pH = 7.4): -1.0213299
• Log P: -1.0130303
• 摩尔折射率: 78.6615 cm^3
• 极化性: 30.655909 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 0.17
• LOG S: -1.37
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4