6-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 647428
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: n1c(N2CCC(C3CCN(CC3)C)CC2)cccc1C(=O)O
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C17H25N3O2/c1-19-9-5-13(6-10-19)14-7-11-20(12-8-14)16-4-2-3-15(18-16)17(21)22/h2-4,13-14H,5-12H2,1H3,(H,21,22)
• InChIKey: HJJFYYMZLYUPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• 别名: 6-(1'-methyl-4,4'-bipiperidin-1-yl)-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7274601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4349818
• LogD (pH = 7.4): -0.2360167
• Log P: -0.16243002
• 摩尔折射率: 87.8925 cm^3
• 极化性: 33.22901 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.98
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3