2-ethyl-4-({2-[(3-methoxyphenyl)methoxy]phenyl}methyl)-1-methylpiperazine

• ChemBase编号: 393612
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(Cc2c(OCc3cc(OC)ccc3)cccc2)CC(N(CC1)C)CC
• Canonical SMILES: CCC1CN(CCN1C)Cc1ccccc1OCc1cccc(c1)OC
• InChI: InChI=1S/C22H30N2O2/c1-4-20-16-24(13-12-23(20)2)15-19-9-5-6-11-22(19)26-17-18-8-7-10-21(14-18)25-3/h5-11,14,20H,4,12-13,15-17H2,1-3H3
• InChIKey: NSFQCCFGCXLDEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-({2-[(3-methoxyphenyl)methoxy]phenyl}methyl)-1-methylpiperazine
• IUPAC传统名: 2-ethyl-4-({2-[(3-methoxyphenyl)methoxy]phenyl}methyl)-1-methylpiperazine
• 别名: 2-ethyl-4-{2-[(3-methoxybenzyl)oxy]benzyl}-1-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0819927
• LogD (pH = 7.4): 2.7877162
• Log P: 4.10999
• 摩尔折射率: 107.1326 cm^3
• 极化性: 42.03904 Å^3
• 极化表面积: 24.94 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: 3.43
• LOG S: -3.71
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7