4-(2H-1,3-benzodioxol-5-yloxy)-1-(oxan-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 552332
• 分子式: C18H23NO6
• 平均质量: 349.37832
• 单一同位素质量: 349.15253746
• SMILES: C1(C(=O)O)(Oc2cc3c(OCO3)cc2)CCN(CC1)C1CCOCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C1CCOCC1)Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23NO6/c20-17(21)18(25-14-1-2-15-16(11-14)24-12-23-15)5-7-19(8-6-18)13-3-9-22-10-4-13/h1-2,11,13H,3-10,12H2,(H,20,21)
• InChIKey: UJIYQTKWJWTOAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-yloxy)-1-(oxan-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-yloxy)-1-(oxan-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(1,3-benzodioxol-5-yloxy)-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.903496
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5987661
• LogD (pH = 7.4): -1.6013901
• Log P: -1.5982406
• 摩尔折射率: 88.3391 cm^3
• 极化性: 35.071754 Å^3
• 极化表面积: 77.46 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: 7
• 质子供体: 1
• Log P: -1.95
• LOG S: -2.15
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 4