5-methoxy-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]furan-2-carboxamide

• ChemBase编号: 316723
• 分子式: C22H27F3N2O3
• 平均质量: 424.4565896
• 单一同位素质量: 424.19737739
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(C(F)(F)F)ccc3)CC2)C)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H27F3N2O3/c1-26(21(28)19-6-7-20(29-2)30-19)15-17-9-12-27(13-10-17)11-8-16-4-3-5-18(14-16)22(23,24)25/h3-7,14,17H,8-13,15H2,1-2H3
• InChIKey: JSESLYXCTWLYLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-methoxy-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]furan-2-carboxamide
• 别名: 5-methoxy-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46768078
• LogD (pH = 7.4): 2.0847034
• Log P: 3.6414943
• 摩尔折射率: 108.6476 cm^3
• 极化性: 40.515644 Å^3
• 极化表面积: 45.92 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: 0
• Log P: 3.49
• LOG S: -4.51
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6