1-(6-methylpyridine-2-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 539545
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)c1cccc(n1)C)C(=O)O
• InChI: InChI=1S/C16H20N2O3/c1-3-8-16(15(20)21)9-5-10-18(11-16)14(19)13-7-4-6-12(2)17-13/h3-4,6-7H,1,5,8-11H2,2H3,(H,20,21)
• InChIKey: MDNKRRVRBMQORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methylpyridine-2-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(6-methylpyridine-2-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[(6-methyl-2-pyridinyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0902333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51232773
• LogD (pH = 7.4): -1.1675783
• Log P: 1.940968
• 摩尔折射率: 78.9674 cm^3
• 极化性: 30.16782 Å^3
• 极化表面积: 70.5 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: 1
• Log P: 1.32
• LOG S: -2.43
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4