({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 540512
• 分子式: C23H34N4
• 平均质量: 366.54286
• 单一同位素质量: 366.27834711
• SMILES: c1(c(c(CN(CCc2ncccc2)C)cc(c1)C)C)CN1CCN(CC1)C
• Canonical SMILES: CN(Cc1cc(C)cc(c1C)CN1CCN(CC1)C)CCc1ccccn1
• InChI: InChI=1S/C23H34N4/c1-19-15-21(17-26(4)10-8-23-7-5-6-9-24-23)20(2)22(16-19)18-27-13-11-25(3)12-14-27/h5-7,9,15-16H,8,10-14,17-18H2,1-4H3
• InChIKey: ZHOJNFNTHKXHRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: ({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: N-{2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]benzyl}-N-methyl-2-pyridin-2-ylethanamine

理论计算性质

Provided by Chembridge

• 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
• 质子受体: 4

JChem

• LogD (pH = 5.5): -2.5989501
• LogD (pH = 7.4): 0.68885714
• Log P: 3.5552871
• 摩尔折射率: 115.9088 cm^3
• 极化性: 44.80416 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
• 质子受体: 4
• 质子供体: 0