2-{[cyclopentyl(prop-2-en-1-yl)amino]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 409081
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: c1(c(CN(C2CCCC2)CC=C)nccc1)C(=O)O
• Canonical SMILES: C=CCN(C1CCCC1)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C15H20N2O2/c1-2-10-17(12-6-3-4-7-12)11-14-13(15(18)19)8-5-9-16-14/h2,5,8-9,12H,1,3-4,6-7,10-11H2,(H,18,19)
• InChIKey: BFNWJIRVKGUFJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[cyclopentyl(prop-2-en-1-yl)amino]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[cyclopentyl(prop-2-en-1-yl)amino]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[allyl(cyclopentyl)amino]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.20752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20311403
• LogD (pH = 7.4): -0.2627763
• Log P: -0.20372394
• 摩尔折射率: 74.7537 cm^3
• 极化性: 28.880901 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -1.36
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6