1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 847739
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: C1(C(=O)O)(CN(Cc2cc3c(OCCO3)cc2)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1ccc2c(c1)OCCO2)C(=O)O
• InChI: InChI=1S/C18H23NO4/c1-2-6-18(17(20)21)7-3-8-19(13-18)12-14-4-5-15-16(11-14)23-10-9-22-15/h2,4-5,11H,1,3,6-10,12-13H2,(H,20,21)
• InChIKey: GKMCJBDUEFHJJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1123016
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06623093
• LogD (pH = 7.4): 0.06256823
• Log P: 0.06709576
• 摩尔折射率: 87.5331 cm^3
• 极化性: 34.120277 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -5.96
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5