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

• ChemBase编号: 829519
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: N1(C(=O)OCC)CCN(C2CN(C3CCN(c4c(C)cccc4)CC3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H38N4O2/c1-3-30-24(29)27-17-15-25(16-18-27)22-8-6-12-28(19-22)21-10-13-26(14-11-21)23-9-5-4-7-20(23)2/h4-5,7,9,21-22H,3,6,8,10-19H2,1-2H3
• InChIKey: VHBOTPHJYQYDNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[1-(2-methylphenyl)piperidin-4-yl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[1-(2-methylphenyl)piperidin-4-yl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-[1'-(2-methylphenyl)-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): -0.32192597
• LogD (pH = 7.4): 0.76213956
• Log P: 3.1558392
• 摩尔折射率: 122.9027 cm^3
• 极化性: 47.30949 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.48
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3