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

• ChemBase编号: 825442
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(c2ncc(C(=O)O)cc2)CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)CCC1CCCN(C1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C16H23N3O3/c1-18(2)15(20)8-5-12-4-3-9-19(11-12)14-7-6-13(10-17-14)16(21)22/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,21,22)
• InChIKey: ZPEKYJBQLCBUNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.9785067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17559275
• LogD (pH = 7.4): -1.1320575
• Log P: -0.12122667
• 摩尔折射率: 84.996 cm^3
• 极化性: 31.820518 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: 0.89
• LOG S: -2.19
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5