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

• ChemBase编号: 711138
• 分子式: C26H40N4O2
• 平均质量: 440.6214
• 单一同位素质量: 440.31512654
• SMILES: N1(C(=O)OCC)CCN(C2CN(C3CCN(c4cc5c(cc4)CCC5)CC3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C26H40N4O2/c1-2-32-26(31)29-17-15-28(16-18-29)25-7-4-12-30(20-25)23-10-13-27(14-11-23)24-9-8-21-5-3-6-22(21)19-24/h8-9,19,23,25H,2-7,10-18,20H2,1H3
• InChIKey: FTMWWCLVAOJTSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-[1'-(2,3-dihydro-1H-inden-5-yl)-1,4'-bipiperidin-3-yl]-1-piperazinecarboxylate

理论计算性质

JChem

• 极化性: 50.183655 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16042954
• LogD (pH = 7.4): 1.2432792
• Log P: 3.6501033
• 摩尔折射率: 130.7427 cm^3

Provided by Chembridge

• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -5.12