4-[2-(azocan-1-yl)acetyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 356147
• 分子式: C15H27N3O3
• 平均质量: 297.39318
• 单一同位素质量: 297.20524174
• SMILES: C1(CN(C(=O)CN2CCCCCCC2)CCN1C)C(=O)O
• Canonical SMILES: O=C(N1CCN(C(C1)C(=O)O)C)CN1CCCCCCC1
• InChI: InChI=1S/C15H27N3O3/c1-16-9-10-18(11-13(16)15(20)21)14(19)12-17-7-5-3-2-4-6-8-17/h13H,2-12H2,1H3,(H,20,21)
• InChIKey: VSFGIANGOXSFQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(azocan-1-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[2-(azocan-1-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-(azocan-1-ylacetyl)-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5490502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8924239
• LogD (pH = 7.4): -2.3844447
• Log P: -2.277925
• 摩尔折射率: 80.9123 cm^3
• 极化性: 31.694952 Å^3
• 极化表面积: 64.09 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: 1.7
• LOG S: -4.89
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3