{1-[(4-ethylphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 426129
• 分子式: C18H29NO2
• 平均质量: 291.42836
• 单一同位素质量: 291.21982917
• SMILES: N1(CC(CO)(CCC1)CCOC)Cc1ccc(cc1)CC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1ccc(cc1)CC
• InChI: InChI=1S/C18H29NO2/c1-3-16-5-7-17(8-6-16)13-19-11-4-9-18(14-19,15-20)10-12-21-2/h5-8,20H,3-4,9-15H2,1-2H3
• InChIKey: DTRLKYGSNIYNAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-ethylphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(4-ethylphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-(4-ethylbenzyl)-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.334933
• LogD (pH = 7.4): 1.2842488
• Log P: 2.8362179
• 摩尔折射率: 88.3102 cm^3
• 极化性: 34.468235 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.51
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7