2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 454485
• 分子式: C23H31F3N4O
• 平均质量: 436.5136496
• 单一同位素质量: 436.24499629
• SMILES: n1(nc(cc1C)C)CC(=O)N(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)Cn1nc(cc1C)C
• InChI: InChI=1S/C23H31F3N4O/c1-17-13-18(2)30(27-17)16-22(31)28(3)15-20-8-11-29(12-9-20)10-7-19-5-4-6-21(14-19)23(24,25)26/h4-6,13-14,20H,7-12,15-16H2,1-3H3
• InChIKey: YYMKGMPHLNZJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-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): 0.05248892
• LogD (pH = 7.4): 1.671997
• Log P: 3.2288198
• 摩尔折射率: 128.0132 cm^3
• 极化性: 43.432884 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.5
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7