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

• ChemBase编号: 690341
• 分子式: C21H27F3N4O
• 平均质量: 408.4604896
• 单一同位素质量: 408.21369616
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(C(F)(F)F)ccc3)CCC2)C)n(ncc1)C
• Canonical SMILES: CN(C(=O)c1ccnn1C)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H27F3N4O/c1-26(20(29)19-8-10-25-27(19)2)14-17-6-4-11-28(15-17)12-9-16-5-3-7-18(13-16)21(22,23)24/h3,5,7-8,10,13,17H,4,6,9,11-12,14-15H2,1-2H3
• InChIKey: OHVONRIIJJXLOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]pyrazole-3-carboxamide
• 别名: N,1-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17313771
• LogD (pH = 7.4): 1.4095345
• Log P: 3.0390458
• 摩尔折射率: 119.2223 cm^3
• 极化性: 39.654907 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6