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

• ChemBase编号: 687296
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: N1(CCC(CC1)O)CCNCc1ccc(cc1)OCCN1CC(CCC1)C
• Canonical SMILES: OC1CCN(CC1)CCNCc1ccc(cc1)OCCN1CCCC(C1)C
• InChI: InChI=1S/C22H37N3O2/c1-19-3-2-11-25(18-19)15-16-27-22-6-4-20(5-7-22)17-23-10-14-24-12-8-21(26)9-13-24/h4-7,19,21,23,26H,2-3,8-18H2,1H3
• InChIKey: WHWZXPVEUIBULW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179288
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1970944
• LogD (pH = 7.4): -1.7313247
• Log P: 1.944611
• 摩尔折射率: 112.1453 cm^3
• 极化性: 44.22265 Å^3
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.19
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 9