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

• ChemBase编号: 475265
• 分子式: C23H28F3N3O
• 平均质量: 419.4831296
• 单一同位素质量: 419.21844719
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)Cc3cnccc3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)Cc1cccnc1
• InChI: InChI=1S/C23H28F3N3O/c1-28(22(30)15-20-5-3-10-27-16-20)17-19-8-12-29(13-9-19)11-7-18-4-2-6-21(14-18)23(24,25)26/h2-6,10,14,16,19H,7-9,11-13,15,17H2,1H3
• InChIKey: FPYQRBFFOJFDFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1572731
• LogD (pH = 7.4): 1.854183
• Log P: 3.4121208
• 摩尔折射率: 112.4347 cm^3
• 极化性: 42.16682 Å^3
• 极化表面积: 36.44 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: 2.96
• LOG S: -4.42
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7