1-(2-methoxypyridine-4-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 535638
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C1(CN(C(=O)c2cc(ncc2)OC)CCC1)(C(=O)O)CC=C(C)C
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C18H24N2O4/c1-13(2)5-8-18(17(22)23)7-4-10-20(12-18)16(21)14-6-9-19-15(11-14)24-3/h5-6,9,11H,4,7-8,10,12H2,1-3H3,(H,22,23)
• InChIKey: BVNHYVPAMNPNFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxypyridine-4-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2-methoxypyridine-4-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 1-(2-methoxyisonicotinoyl)-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8107848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7959652
• LogD (pH = 7.4): -0.76818
• Log P: 2.49053
• 摩尔折射率: 91.4801 cm^3
• 极化性: 34.613556 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.01
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5