1-(2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)butyl]piperidin-4-amine

• ChemBase编号: 669679
• 分子式: C21H36N4
• 平均质量: 344.53734
• 单一同位素质量: 344.29399717
• SMILES: N1(c2c(C)cccc2)CCC(NCC(N2CCN(CC2)C)CC)CC1
• Canonical SMILES: CCC(N1CCN(CC1)C)CNC1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H36N4/c1-4-20(24-15-13-23(3)14-16-24)17-22-19-9-11-25(12-10-19)21-8-6-5-7-18(21)2/h5-8,19-20,22H,4,9-17H2,1-3H3
• InChIKey: UWZKDDKKXYMKBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)butyl]piperidin-4-amine
• IUPAC传统名: 1-(2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)butyl]piperidin-4-amine
• 别名: 1-(2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)butyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.668051
• LogD (pH = 7.4): -0.31310925
• Log P: 3.0433307
• 摩尔折射率: 108.6962 cm^3
• 极化性: 42.18923 Å^3
• 极化表面积: 21.75 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.87
• 极化表面积: 21.75 Å^2
• 可自由旋转的化学键: 6