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

• ChemBase编号: 397102
• 分子式: C27H29F3N4O2
• 平均质量: 498.5399696
• 单一同位素质量: 498.22426085
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2cc(C(F)(F)F)ccc2)CC1)Cc1ccccc1)C)Cn1nccc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1cccc(c1)C(F)(F)F)Cc1ccccc1)C(=O)Cn1cccn1
• InChI: InChI=1S/C27H29F3N4O2/c1-32(25(35)19-34-14-6-13-31-34)24(17-20-7-3-2-4-8-20)21-11-15-33(16-12-21)26(36)22-9-5-10-23(18-22)27(28,29)30/h2-10,13-14,18,21,24H,11-12,15-17,19H2,1H3
• InChIKey: ONKBJBPQDOURMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.038612
• LogD (pH = 7.4): 4.038723
• Log P: 4.0387244
• 摩尔折射率: 142.8839 cm^3
• 极化性: 49.05793 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -6.05
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7