3-(cyclopropylmethyl)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylic acid

• ChemBase编号: 432709
• 分子式: C15H23NO3
• 平均质量: 265.34802
• 单一同位素质量: 265.1677936
• SMILES: C1(C(=O)O)(CN(C(=O)C=C(C)C)CCC1)CC1CC1
• Canonical SMILES: CC(=CC(=O)N1CCCC(C1)(CC1CC1)C(=O)O)C
• InChI: InChI=1S/C15H23NO3/c1-11(2)8-13(17)16-7-3-6-15(10-16,14(18)19)9-12-4-5-12/h8,12H,3-7,9-10H2,1-2H3,(H,18,19)
• InChIKey: VQGCHZKYWCCIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-(3-methyl-2-butenoyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.6090593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3583448
• LogD (pH = 7.4): -0.41800025
• Log P: 2.300816
• 摩尔折射率: 73.5398 cm^3
• 极化性: 28.391136 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.97
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4