1-({4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)-3-methylpiperidin-3-ol

• ChemBase编号: 747698
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(CC(O)(CCC1)C)Cc1ccc(cc1)OCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCOc1ccc(cc1)CN1CCCC(C1)(C)O
• InChI: InChI=1S/C21H35N3O2/c1-3-22-11-13-23(14-12-22)15-16-26-20-7-5-19(6-8-20)17-24-10-4-9-21(2,25)18-24/h5-8,25H,3-4,9-18H2,1-2H3
• InChIKey: VXDKDHXKMJSCCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)-3-methylpiperidin-3-ol
• IUPAC传统名: 1-({4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)-3-methylpiperidin-3-ol
• 别名: 1-{4-[2-(4-ethylpiperazin-1-yl)ethoxy]benzyl}-3-methylpiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.6865835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.87664
• LogD (pH = 7.4): -0.43393585
• Log P: 2.0355825
• 摩尔折射率: 108.0234 cm^3
• 极化性: 42.37803 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: 1.42
• LOG S: -2.04
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7