ethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 832140
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3cc4c(OCCO4)cc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H31N3O4/c1-2-26-21(25)24-10-8-23(9-11-24)18-4-3-7-22(16-18)15-17-5-6-19-20(14-17)28-13-12-27-19/h5-6,14,18H,2-4,7-13,15-16H2,1H3
• InChIKey: UERKWFIQRBXLFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 极化性: 42.078575 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9558807
• LogD (pH = 7.4): 0.8138981
• Log P: 1.9620972
• 摩尔折射率: 107.4819 cm^3

Provided by Chembridge

• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 3.65
• LOG S: -2.33