4-(1-ethylpiperidin-3-yl)-2-methyl-1-(propan-2-yl)piperazine

• ChemBase编号: 505883
• 分子式: C15H31N3
• 平均质量: 253.42674
• 单一同位素质量: 253.25179801
• SMILES: N1(C(CN(C2CN(CCC2)CC)CC1)C)C(C)C
• Canonical SMILES: CCN1CCCC(C1)N1CCN(C(C1)C)C(C)C
• InChI: InChI=1S/C15H31N3/c1-5-16-8-6-7-15(12-16)17-9-10-18(13(2)3)14(4)11-17/h13-15H,5-12H2,1-4H3
• InChIKey: BCSJDSWAOGLBCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethylpiperidin-3-yl)-2-methyl-1-(propan-2-yl)piperazine
• IUPAC传统名: 4-(1-ethylpiperidin-3-yl)-1-isopropyl-2-methylpiperazine
• 别名: 4-(1-ethyl-3-piperidinyl)-1-isopropyl-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.9577043
• LogD (pH = 7.4): -1.0040765
• Log P: 2.068264
• 摩尔折射率: 79.6033 cm^3
• 极化性: 31.516497 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -0.97
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3