6-{3-[2-(dimethylcarbamoyl)ethyl]piperidin-1-yl}pyridine-2-carboxylic acid

• ChemBase编号: 393384
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: n1c(N2CC(CCC(=O)N(C)C)CCC2)cccc1C(=O)O
• Canonical SMILES: O=C(N(C)C)CCC1CCCN(C1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C16H23N3O3/c1-18(2)15(20)9-8-12-5-4-10-19(11-12)14-7-3-6-13(17-14)16(21)22/h3,6-7,12H,4-5,8-11H2,1-2H3,(H,21,22)
• InChIKey: XSCHXCCGOIRJOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[2-(dimethylcarbamoyl)ethyl]piperidin-1-yl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{3-[2-(dimethylcarbamoyl)ethyl]piperidin-1-yl}pyridine-2-carboxylic acid
• 别名: 6-{3-[3-(dimethylamino)-3-oxopropyl]-1-piperidinyl}-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7282244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11907183
• LogD (pH = 7.4): -0.665811
• Log P: -0.103605956
• 摩尔折射率: 84.624 cm^3
• 极化性: 31.827103 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.8
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5