2-[4-({4-[methyl(phenyl)amino]phenyl}methyl)-1-(1-methylpiperidin-4-yl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 697986
• 分子式: C26H38N4O
• 平均质量: 422.60612
• 单一同位素质量: 422.30456186
• SMILES: N1(C(CN(CC1)Cc1ccc(N(c2ccccc2)C)cc1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(cc1)N(c1ccccc1)C
• InChI: InChI=1S/C26H38N4O/c1-27-15-12-25(13-16-27)30-18-17-29(21-26(30)14-19-31)20-22-8-10-24(11-9-22)28(2)23-6-4-3-5-7-23/h3-11,25-26,31H,12-21H2,1-2H3
• InChIKey: NDIASWKNTXRLCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[methyl(phenyl)amino]phenyl}methyl)-1-(1-methylpiperidin-4-yl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({4-[methyl(phenyl)amino]phenyl}methyl)-1-(1-methylpiperidin-4-yl)piperazin-2-yl]ethanol
• 别名: 2-[4-{4-[methyl(phenyl)amino]benzyl}-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7717772
• LogD (pH = 7.4): 0.41749603
• Log P: 2.881795
• 摩尔折射率: 130.3127 cm^3
• 极化性: 50.62804 Å^3
• 极化表面积: 33.19 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: 1
• Log P: 3.99
• LOG S: -2.48
• 极化表面积: 33.19 Å^2
• 可自由旋转的化学键: 7