ethyl 4-{1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 343692
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: N1(C(=O)OCC)CCN(C2CN(C3CCN(Cc4occc4)CC3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C22H36N4O3/c1-2-28-22(27)25-14-12-24(13-15-25)20-5-3-9-26(17-20)19-7-10-23(11-8-19)18-21-6-4-16-29-21/h4,6,16,19-20H,2-3,5,7-15,17-18H2,1H3
• InChIKey: QDLXDDUZBVDRMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.207868
• LogD (pH = 7.4): -0.8232328
• Log P: 1.5360174
• 摩尔折射率: 114.3665 cm^3
• 极化性: 44.63574 Å^3
• 极化表面积: 52.4 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: 2.04
• LOG S: -1.69
• 极化表面积: 52.4 Å^2
• 可自由旋转的化学键: 4