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

• ChemBase编号: 535255
• 分子式: C21H27F3N4O
• 平均质量: 408.4604896
• 单一同位素质量: 408.21369616
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(C(F)(F)F)ccc3)CC2)C)c(n[nH]c1)C
• Canonical SMILES: CN(C(=O)c1c[nH]nc1C)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H27F3N4O/c1-15-19(13-25-26-15)20(29)27(2)14-17-7-10-28(11-8-17)9-6-16-4-3-5-18(12-16)21(22,23)24/h3-5,12-13,17H,6-11,14H2,1-2H3,(H,25,26)
• InChIKey: DCUHLWPRUKGXDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.754545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08883232
• LogD (pH = 7.4): 1.5283715
• Log P: 3.0851822
• 摩尔折射率: 108.8191 cm^3
• 极化性: 39.65406 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.09
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6