2-(2H-1,3-benzodioxol-5-yloxy)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 544737
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: N1(C(=O)COc2cc3c(OCO3)cc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O5/c23-20(13-25-16-5-6-18-19(9-16)27-14-26-18)22-8-2-4-17(11-22)24-12-15-3-1-7-21-10-15/h1,3,5-7,9-10,17H,2,4,8,11-14H2
• InChIKey: QVMORSQNHVKJIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 3-[({1-[(1,3-benzodioxol-5-yloxy)acetyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 16.562698
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4224422
• LogD (pH = 7.4): 1.4817652
• Log P: 1.4825906
• 摩尔折射率: 96.6987 cm^3
• 极化性: 38.098103 Å^3
• 极化表面积: 70.12 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: 6
• 质子供体: 0
• Log P: 1.61
• LOG S: -1.98
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6