[2-ethoxy-5-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 343209
• 分子式: C23H26F3NO3
• 平均质量: 421.4526496
• 单一同位素质量: 421.18647836
• SMILES: C(c1cc(C(=O)C2CN(Cc3cc(c(cc3)OCC)CO)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H26F3NO3/c1-2-30-21-9-8-16(11-19(21)15-28)13-27-10-4-6-18(14-27)22(29)17-5-3-7-20(12-17)23(24,25)26/h3,5,7-9,11-12,18,28H,2,4,6,10,13-15H2,1H3
• InChIKey: XUNBNGCSHSXQRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-ethoxy-5-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-ethoxy-5-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenyl]methanol
• 别名: {1-[4-ethoxy-3-(hydroxymethyl)benzyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 14.664715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9418136
• LogD (pH = 7.4): 3.6699107
• Log P: 4.2075353
• 摩尔折射率: 110.6471 cm^3
• 极化性: 41.465816 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.56
• LOG S: -4.94
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5