[(4-ethylphenyl)methyl]({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine

• ChemBase编号: 709844
• 分子式: C24H29N5
• 平均质量: 387.52056
• 单一同位素质量: 387.24229595
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNCc2ccc(cc2)CC)cccn1
• Canonical SMILES: CCc1ccc(cc1)CNCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C24H29N5/c1-2-20-8-10-21(11-9-20)18-25-19-22-6-5-13-27-24(22)29-16-14-28(15-17-29)23-7-3-4-12-26-23/h3-13,25H,2,14-19H2,1H3
• InChIKey: UMVHCAHJGRPMSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethylphenyl)methyl]({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• IUPAC传统名: [(4-ethylphenyl)methyl]({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• 别名: (4-ethylbenzyl)({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1272248
• LogD (pH = 7.4): 3.673604
• Log P: 4.8139114
• 摩尔折射率: 120.8512 cm^3
• 极化性: 45.47932 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -5.8
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6