[3-(2-methoxyethyl)-1-[1-(2-methylphenyl)piperidin-4-yl]piperidin-3-yl]methanol

• ChemBase编号: 531519
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C2CCN(c3c(C)cccc3)CC2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H34N2O2/c1-18-6-3-4-7-20(18)22-13-8-19(9-14-22)23-12-5-10-21(16-23,17-24)11-15-25-2/h3-4,6-7,19,24H,5,8-17H2,1-2H3
• InChIKey: QPEAGMATTSIMMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxyethyl)-1-[1-(2-methylphenyl)piperidin-4-yl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methoxyethyl)-1-[1-(2-methylphenyl)piperidin-4-yl]piperidin-3-yl]methanol
• 别名: [3-(2-methoxyethyl)-1'-(2-methylphenyl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.067299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82756823
• LogD (pH = 7.4): 0.4191837
• Log P: 2.5851023
• 摩尔折射率: 105.0462 cm^3
• 极化性: 40.40284 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.98
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6