1-{1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}-4-methylpiperazine

• ChemBase编号: 507789
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: N1(C2CN(CC2)Cc2ncc(cc2)CC)CCN(CC1)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(C1)N1CCN(CC1)C
• InChI: InChI=1S/C17H28N4/c1-3-15-4-5-16(18-12-15)13-20-7-6-17(14-20)21-10-8-19(2)9-11-21/h4-5,12,17H,3,6-11,13-14H2,1-2H3
• InChIKey: ROESBPAAMSFGEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}-4-methylpiperazine
• IUPAC传统名: 1-{1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}-4-methylpiperazine
• 别名: 1-{1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8604615
• LogD (pH = 7.4): 0.18639342
• Log P: 1.5503981
• 摩尔折射率: 88.1996 cm^3
• 极化性: 34.597256 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.13
• LOG S: 0.54
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4