1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase编号: 725817
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: c1(C(=O)N2CCC(Oc3cc(C(F)(F)F)ccc3)CC2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H20F3N3O2/c1-12-16(11-23(2)22-12)17(25)24-8-6-14(7-9-24)26-15-5-3-4-13(10-15)18(19,20)21/h3-5,10-11,14H,6-9H2,1-2H3
• InChIKey: NBJKTODWNBAZDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC传统名: 1-(1,3-dimethylpyrazole-4-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-[3-(trifluoromethyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3603837
• LogD (pH = 7.4): 2.3605263
• Log P: 2.3605282
• 摩尔折射率: 102.3826 cm^3
• 极化性: 33.398273 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.03
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4