1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 666809
• 分子式: C15H19NO5
• 平均质量: 293.31506
• 单一同位素质量: 293.12632271
• SMILES: C1(C(=O)N2CCC(CC2)(O)CO)Oc2c(OC1)cccc2
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C15H19NO5/c17-10-15(19)5-7-16(8-6-15)14(18)13-9-20-11-3-1-2-4-12(11)21-13/h1-4,13,17,19H,5-10H2
• InChIKey: VZMAGHCOXQWLJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.656287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.63154626
• LogD (pH = 7.4): -0.63154864
• Log P: -0.63154626
• 摩尔折射率: 74.3671 cm^3
• 极化性: 29.313549 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.11
• LOG S: -1.25
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 2