2-(2H-1,3-benzodioxol-5-yloxy)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 614250
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)COc2cc3c(OCO3)cc2)CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H28N2O5/c23-12-15-5-8-21(9-6-15)16-2-1-7-22(11-16)20(24)13-25-17-3-4-18-19(10-17)27-14-26-18/h3-4,10,15-16,23H,1-2,5-9,11-14H2
• InChIKey: YXPGKGCSKCKTNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: {1'-[(1,3-benzodioxol-5-yloxy)acetyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.43436
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1461337
• LogD (pH = 7.4): -0.41882202
• Log P: 0.82007027
• 摩尔折射率: 99.7609 cm^3
• 极化性: 39.33958 Å^3
• 极化表面积: 71.47 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: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.0
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 5