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

• ChemBase编号: 640573
• 分子式: C23H40N4
• 平均质量: 372.5905
• 单一同位素质量: 372.3252973
• SMILES: c1(cc(c(cc1C)C)CN1CCN(CC1)C)CN(C1CCN(CC1)CC)C
• Canonical SMILES: CCN1CCC(CC1)N(Cc1cc(CN2CCN(CC2)C)c(cc1C)C)C
• InChI: InChI=1S/C23H40N4/c1-6-26-9-7-23(8-10-26)25(5)17-21-16-22(20(3)15-19(21)2)18-27-13-11-24(4)12-14-27/h15-16,23H,6-14,17-18H2,1-5H3
• InChIKey: XFXNBBUJYNNXIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.0791283
• LogD (pH = 7.4): -0.91100717
• Log P: 3.1136158
• 摩尔折射率: 119.4756 cm^3
• 极化性: 46.195522 Å^3
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.24
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 6