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

• ChemBase编号: 616426
• 分子式: C21H27F3N4O
• 平均质量: 408.4604896
• 单一同位素质量: 408.21369616
• SMILES: C(c1cc(CCN2CC(CN(C(=O)Cn3nccc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C)Cn1cccn1
• InChI: InChI=1S/C21H27F3N4O/c1-26(20(29)16-28-11-4-9-25-28)14-18-6-3-10-27(15-18)12-8-17-5-2-7-19(13-17)21(22,23)24/h2,4-5,7,9,11,13,18H,3,6,8,10,12,14-16H2,1H3
• InChIKey: POHLASJYSOXEDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.27761635
• LogD (pH = 7.4): 1.3004005
• Log P: 2.939445
• 摩尔折射率: 118.1732 cm^3
• 极化性: 39.928677 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: 3.28
• LOG S: -4.3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7