2-{1-[2-(2,5-dimethylphenyl)ethyl]piperidin-4-yl}ethan-1-ol

• ChemBase编号: 354205
• 分子式: C17H27NO
• 平均质量: 261.40238
• 单一同位素质量: 261.20926449
• SMILES: N1(CCc2c(ccc(c2)C)C)CCC(CC1)CCO
• Canonical SMILES: OCCC1CCN(CC1)CCc1cc(C)ccc1C
• InChI: InChI=1S/C17H27NO/c1-14-3-4-15(2)17(13-14)7-11-18-9-5-16(6-10-18)8-12-19/h3-4,13,16,19H,5-12H2,1-2H3
• InChIKey: DQAVABMDCDJPDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(2,5-dimethylphenyl)ethyl]piperidin-4-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[2-(2,5-dimethylphenyl)ethyl]piperidin-4-yl}ethanol
• 别名: 2-{1-[2-(2,5-dimethylphenyl)ethyl]-4-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.0057803257
• LogD (pH = 7.4): 1.2911348
• Log P: 3.3754218
• 摩尔折射率: 82.6584 cm^3
• 极化性: 31.80215 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.49
• LOG S: -3.08
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5