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

• ChemBase编号: 362002
• 分子式: C23H34F3N3O
• 平均质量: 425.5307696
• 单一同位素质量: 425.26539738
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)CN3CCCCC3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)CN1CCCCC1
• InChI: InChI=1S/C23H34F3N3O/c1-27(22(30)18-29-11-3-2-4-12-29)17-20-9-14-28(15-10-20)13-8-19-6-5-7-21(16-19)23(24,25)26/h5-7,16,20H,2-4,8-15,17-18H2,1H3
• InChIKey: YWGCETHBQFYDBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(piperidin-1-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(piperidin-1-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]acetamide
• 别名: N-methyl-2-(1-piperidinyl)-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): -1.9571618
• LogD (pH = 7.4): 1.4003448
• Log P: 3.537318
• 摩尔折射率: 115.4407 cm^3
• 极化性: 43.474735 Å^3
• 极化表面积: 26.79 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: 4.57
• LOG S: -3.66
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7