3-(3-methylbut-2-en-1-yl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 543638
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C1(C(=O)O)(CN(Cc2ncccc2)CCC1)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)Cc1ccccn1)C(=O)O)C
• InChI: InChI=1S/C17H24N2O2/c1-14(2)7-9-17(16(20)21)8-5-11-19(13-17)12-15-6-3-4-10-18-15/h3-4,6-7,10H,5,8-9,11-13H2,1-2H3,(H,20,21)
• InChIKey: GUPXUVUKKJJQID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbut-2-en-1-yl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methylbut-2-en-1-yl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid
• 别名: 3-(3-methyl-2-buten-1-yl)-1-(2-pyridinylmethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5577002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.054401632
• LogD (pH = 7.4): 0.028974695
• Log P: 0.05637309
• 摩尔折射率: 83.8521 cm^3
• 极化性: 32.591602 Å^3
• 极化表面积: 53.43 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: 2.69
• LOG S: -4.37
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5