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

• ChemBase编号: 782109
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c12c(CN3CC(N4CCN(C(=O)OCC)CC4)CCC3)cccc1non2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C19H27N5O3/c1-2-26-19(25)24-11-9-23(10-12-24)16-6-4-8-22(14-16)13-15-5-3-7-17-18(15)21-27-20-17/h3,5,7,16H,2,4,6,8-14H2,1H3
• InChIKey: XDDIPPVIJMSRIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.393078
• LogD (pH = 7.4): 0.2524523
• Log P: 1.7989874
• 摩尔折射率: 102.6013 cm^3
• 极化性: 40.409233 Å^3
• 极化表面积: 74.94 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: 7
• 质子供体: 0
• Log P: 3.34
• LOG S: -1.39
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 3