2-(4-methoxyphenyl)-N-[(1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 714720
• 分子式: C23H27F3N2O3
• 平均质量: 436.4672896
• 单一同位素质量: 436.19737739
• SMILES: C(Oc1ccc(CN2CC(CNC(=O)Cc3ccc(cc3)OC)CCC2)cc1)(F)(F)F
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C23H27F3N2O3/c1-30-20-8-4-17(5-9-20)13-22(29)27-14-19-3-2-12-28(16-19)15-18-6-10-21(11-7-18)31-23(24,25)26/h4-11,19H,2-3,12-16H2,1H3,(H,27,29)
• InChIKey: WNDGJTCMVNFWDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-[(1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-[(1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• 别名: 2-(4-methoxyphenyl)-N-({1-[4-(trifluoromethoxy)benzyl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.520624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6668258
• LogD (pH = 7.4): 3.4154022
• Log P: 4.5546045
• 摩尔折射率: 108.4009 cm^3
• 极化性: 42.71972 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.74
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7