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

• ChemBase编号: 373285
• 分子式: C23H26F4N2O
• 平均质量: 422.4589528
• 单一同位素质量: 422.19812634
• SMILES: C(=O)(N(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H26F4N2O/c1-28(22(30)19-7-3-9-21(24)14-19)15-18-6-4-11-29(16-18)12-10-17-5-2-8-20(13-17)23(25,26)27/h2-3,5,7-9,13-14,18H,4,6,10-12,15-16H2,1H3
• InChIKey: ZMGPFTYJCVHBQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6330742
• LogD (pH = 7.4): 3.2265847
• Log P: 4.8338866
• 摩尔折射率: 110.6578 cm^3
• 极化性: 40.732117 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.31
• LOG S: -5.76
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6