N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 381495
• 分子式: C25H27F3N2O2
• 平均质量: 444.4892896
• 单一同位素质量: 444.20246277
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(C(F)(F)F)ccc3)CCC2)C)oc2c(c1)cccc2
• Canonical SMILES: CN(C(=O)c1cc2c(o1)cccc2)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H27F3N2O2/c1-29(24(31)23-15-20-8-2-3-10-22(20)32-23)16-19-7-5-12-30(17-19)13-11-18-6-4-9-21(14-18)25(26,27)28/h2-4,6,8-10,14-15,19H,5,7,11-13,16-17H2,1H3
• InChIKey: LAWLMWXCXTWFNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6104854
• LogD (pH = 7.4): 3.2385583
• Log P: 4.770309
• 摩尔折射率: 119.16 cm^3
• 极化性: 45.363922 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.65
• LOG S: -5.77
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6