1-(1-propyl-1H-pyrazole-5-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 511786
• 分子式: C21H26F3N3O
• 平均质量: 393.4458496
• 单一同位素质量: 393.20279713
• SMILES: c1(C(=O)N2CC(CCc3cc(C(F)(F)F)ccc3)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O/c1-2-12-27-19(10-11-25-27)20(28)26-13-4-6-17(15-26)9-8-16-5-3-7-18(14-16)21(22,23)24/h3,5,7,10-11,14,17H,2,4,6,8-9,12-13,15H2,1H3
• InChIKey: XLGXWTBYKUSXHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-propyl-1H-pyrazole-5-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(2-propylpyrazole-3-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6145444
• LogD (pH = 7.4): 4.614558
• Log P: 4.6145587
• 摩尔折射率: 114.8676 cm^3
• 极化性: 38.126644 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.88
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7