6-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}pyridine-2-carboxylic acid

• ChemBase编号: 403511
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: n1c(N2CCC(C(N(C)C)C)CC2)cccc1C(=O)O
• Canonical SMILES: CC(C1CCN(CC1)c1cccc(n1)C(=O)O)N(C)C
• InChI: InChI=1S/C15H23N3O2/c1-11(17(2)3)12-7-9-18(10-8-12)14-6-4-5-13(16-14)15(19)20/h4-6,11-12H,7-10H2,1-3H3,(H,19,20)
• InChIKey: WBNYTQOSOBDERO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 1.7274598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6505973
• LogD (pH = 7.4): -0.4489779
• Log P: -0.34689838
• 摩尔折射率: 80.2153 cm^3
• 极化性: 30.27529 Å^3

Provided by Chembridge

• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.22