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

• ChemBase编号: 326786
• 分子式: C18H29NO2
• 平均质量: 291.42836
• 单一同位素质量: 291.21982917
• SMILES: N1(Cc2c(CC)cccc2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1ccccc1CC
• InChI: InChI=1S/C18H29NO2/c1-3-16-7-4-5-8-17(16)13-19-11-6-9-18(14-19,15-20)10-12-21-2/h4-5,7-8,20H,3,6,9-15H2,1-2H3
• InChIKey: CWWJRFCKPQEBIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-ethylphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2-ethylphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-(2-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): -0.4654458
• LogD (pH = 7.4): 1.004338
• Log P: 2.8362179
• 摩尔折射率: 88.3102 cm^3
• 极化性: 34.468502 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