2-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 793872
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H23NO3/c1-2-8-17(13-19)9-5-10-18(12-17)11-14-6-3-4-7-15(14)16(20)21/h2-4,6-7,19H,1,5,8-13H2,(H,20,21)
• InChIKey: HRDSSFYTWMFYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.1821084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26194277
• LogD (pH = 7.4): -0.26487994
• Log P: -0.2608897
• 摩尔折射率: 83.8894 cm^3
• 极化性: 32.237225 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 2.44
• LOG S: -3.39
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6