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

• ChemBase编号: 327563
• 分子式: C24H29F3N2O2
• 平均质量: 434.4944696
• 单一同位素质量: 434.21811284
• SMILES: C(=O)(N(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C24H29F3N2O2/c1-28(23(30)20-6-4-8-22(16-20)31-2)17-19-10-13-29(14-11-19)12-9-18-5-3-7-21(15-18)24(25,26)27/h3-8,15-16,19H,9-14,17H2,1-2H3
• InChIKey: ZPPKATPWVKYOKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.318143
• LogD (pH = 7.4): 2.9351656
• Log P: 4.4919567
• 摩尔折射率: 117.0034 cm^3
• 极化性: 43.535007 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.31
• LOG S: -5.14
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6