[4-methyl-1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidin-4-yl]methanol

• ChemBase编号: 498493
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(Cc2c(OCCN3CCN(CC3)C)cccc2)CCC(CC1)(CO)C
• Canonical SMILES: OCC1(C)CCN(CC1)Cc1ccccc1OCCN1CCN(CC1)C
• InChI: InChI=1S/C21H35N3O2/c1-21(18-25)7-9-24(10-8-21)17-19-5-3-4-6-20(19)26-16-15-23-13-11-22(2)12-14-23/h3-6,25H,7-18H2,1-2H3
• InChIKey: VZVDGYHBMGXSFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-methyl-1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidin-4-yl]methanol
• IUPAC传统名: [4-methyl-1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidin-4-yl]methanol
• 别名: (4-methyl-1-{2-[2-(4-methylpiperazin-1-yl)ethoxy]benzyl}piperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.11422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7481022
• LogD (pH = 7.4): -0.22281414
• Log P: 1.7793967
• 摩尔折射率: 108.0735 cm^3
• 极化性: 42.378277 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.78
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7