2-ethoxy-6-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 789692
• 分子式: C22H24F3NO3
• 平均质量: 407.4260696
• 单一同位素质量: 407.17082829
• SMILES: C(c1cc(C(=O)C2CN(Cc3c(c(OCC)ccc3)O)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F3NO3/c1-2-29-19-10-4-7-17(21(19)28)14-26-11-5-8-16(13-26)20(27)15-6-3-9-18(12-15)22(23,24)25/h3-4,6-7,9-10,12,16,28H,2,5,8,11,13-14H2,1H3
• InChIKey: PNTBUADRDKJBID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-ethoxy-6-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenol
• 别名: [1-(3-ethoxy-2-hydroxybenzyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8319612
• LogD (pH = 7.4): 3.5748308
• Log P: 4.302069
• 摩尔折射率: 105.8121 cm^3
• 极化性: 39.63092 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
• Acid pKa: 9.33971

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.81
• LOG S: -5.01
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4