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

• ChemBase编号: 836369
• 分子式: C24H36N4
• 平均质量: 380.56944
• 单一同位素质量: 380.29399717
• SMILES: c1(c(c(CN2CCN(CC2)C)cc(c1)C)C)CN(C(c1ncccc1)CC)C
• Canonical SMILES: CCC(c1ccccn1)N(Cc1cc(C)cc(c1C)CN1CCN(CC1)C)C
• InChI: InChI=1S/C24H36N4/c1-6-24(23-9-7-8-10-25-23)27(5)17-21-15-19(2)16-22(20(21)3)18-28-13-11-26(4)12-14-28/h7-10,15-16,24H,6,11-14,17-18H2,1-5H3
• InChIKey: WGQZWSJUFVSTPT-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)[1-(pyridin-2-yl)propyl]amine
• IUPAC传统名: ({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[1-(pyridin-2-yl)propyl]amine
• 别名: N-{2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]benzyl}-N-methyl-1-pyridin-2-ylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.74072224
• LogD (pH = 7.4): 2.6913757
• Log P: 4.409561
• 摩尔折射率: 120.2273 cm^3
• 极化性: 46.72778 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: 2.86
• LOG S: -2.11
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7