2-(2-chlorophenoxy)-1-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]ethan-1-one

• ChemBase编号: 498451
• 分子式: C22H23ClF3NO3
• 平均质量: 441.8711296
• 单一同位素质量: 441.13185594
• SMILES: C(c1c(CC2(CCN(C(=O)COc3c(Cl)cccc3)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C(=O)COc1ccccc1Cl)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H23ClF3NO3/c23-18-7-3-4-8-19(18)30-14-20(29)27-11-9-21(15-28,10-12-27)13-16-5-1-2-6-17(16)22(24,25)26/h1-8,28H,9-15H2
• InChIKey: MFEIDSQFTMSMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenoxy)-1-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chlorophenoxy)-1-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]ethanone
• 别名: {1-[(2-chlorophenoxy)acetyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.081031
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.150894
• LogD (pH = 7.4): 4.150894
• Log P: 4.150894
• 摩尔折射率: 108.6363 cm^3
• 极化性: 41.18703 Å^3
• 极化表面积: 49.77 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: 4.14
• LOG S: -4.84
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6