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

• ChemBase编号: 367653
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N(Cc1c(OCCN2CCN(CC2)C)cccc1)(C(c1ccncc1)C)C
• Canonical SMILES: CN1CCN(CC1)CCOc1ccccc1CN(C(c1ccncc1)C)C
• InChI: InChI=1S/C22H32N4O/c1-19(20-8-10-23-11-9-20)25(3)18-21-6-4-5-7-22(21)27-17-16-26-14-12-24(2)13-15-26/h4-11,19H,12-18H2,1-3H3
• InChIKey: QPQRWXRAFQFMAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3768172
• LogD (pH = 7.4): 1.1274089
• Log P: 2.546111
• 摩尔折射率: 112.0076 cm^3
• 极化性: 43.83698 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.02
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 8