ethyl 4-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 379564
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H29N3O5/c1-2-27-21(26)23-10-8-22(9-11-23)17-4-3-7-24(14-17)20(25)13-16-5-6-18-19(12-16)29-15-28-18/h5-6,12,17H,2-4,7-11,13-15H2,1H3
• InChIKey: MGTYWOHFARJAOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-[1-(1,3-benzodioxol-5-ylacetyl)-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): 0.15786985
• LogD (pH = 7.4): 1.3251123
• Log P: 1.4089592
• 摩尔折射率: 106.6719 cm^3
• 极化性: 41.795383 Å^3
• 极化表面积: 71.55 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: 0
• Log P: 3.75
• LOG S: -2.37
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 3