{1-[2-(3,4-dimethylphenoxy)ethyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 526095
• 分子式: C19H31NO3
• 平均质量: 321.45434
• 单一同位素质量: 321.23039386
• SMILES: N1(CC(CO)(CCC1)CCOC)CCOc1cc(c(cc1)C)C
• Canonical SMILES: COCCC1(CO)CCCN(C1)CCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H31NO3/c1-16-5-6-18(13-17(16)2)23-12-10-20-9-4-7-19(14-20,15-21)8-11-22-3/h5-6,13,21H,4,7-12,14-15H2,1-3H3
• InChIKey: JMFHDCHOCZPHGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.19016355
• LogD (pH = 7.4): 1.5195299
• Log P: 2.824647
• 摩尔折射率: 94.69 cm^3
• 极化性: 36.900494 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.06731
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.89
• LOG S: -3.0
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1