({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[2-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 854192
• 分子式: C23H34N4
• 平均质量: 366.54286
• 单一同位素质量: 366.27834711
• SMILES: c1(cc(c(cc1C)C)CN(CCc1ccncc1)C)CN1CCN(CC1)C
• Canonical SMILES: CN(Cc1cc(CN2CCN(CC2)C)c(cc1C)C)CCc1ccncc1
• InChI: InChI=1S/C23H34N4/c1-19-15-20(2)23(18-27-13-11-25(3)12-14-27)16-22(19)17-26(4)10-7-21-5-8-24-9-6-21/h5-6,8-9,15-16H,7,10-14,17-18H2,1-4H3
• InChIKey: JYRGMVYKUMTRSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[2-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: ({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[2-(pyridin-4-yl)ethyl]amine
• 别名: N-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzyl}-N-methyl-2-pyridin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.862307
• LogD (pH = 7.4): 0.43576467
• Log P: 3.5254636
• 摩尔折射率: 116.4866 cm^3
• 极化性: 44.80244 Å^3
• 极化表面积: 22.61 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -1.45
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7