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

• ChemBase编号: 675518
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: n1c(N2CCC(CNC(=O)C)CC2)cccc1C(=O)O
• Canonical SMILES: CC(=O)NCC1CCN(CC1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C14H19N3O3/c1-10(18)15-9-11-5-7-17(8-6-11)13-4-2-3-12(16-13)14(19)20/h2-4,11H,5-9H2,1H3,(H,15,18)(H,19,20)
• InChIKey: FZEXERZPSLTQIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(acetamidomethyl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[4-(acetamidomethyl)piperidin-1-yl]pyridine-2-carboxylic acid
• 别名: 6-{4-[(acetylamino)methyl]-1-piperidinyl}-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7278852
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.053806
• LogD (pH = 7.4): -1.5987723
• Log P: -1.038426
• 摩尔折射率: 75.171 cm^3
• 极化性: 28.16135 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.29
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4