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

• ChemBase编号: 709632
• 分子式: C20H25F3N4O
• 平均质量: 394.4339096
• 单一同位素质量: 394.1980461
• SMILES: C(=O)(c1c[nH]nc1)N(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1c[nH]nc1)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N4O/c1-26(19(28)17-12-24-25-13-17)14-16-6-9-27(10-7-16)8-5-15-3-2-4-18(11-15)20(21,22)23/h2-4,11-13,16H,5-10,14H2,1H3,(H,24,25)
• InChIKey: QMIRVWFKYODLAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.018479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21997172
• LogD (pH = 7.4): 1.3960056
• Log P: 2.6345885
• 摩尔折射率: 104.2276 cm^3
• 极化性: 37.904747 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: 2.83
• LOG S: -4.53
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6