3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 448953
• 分子式: C19H20F3N3O3
• 平均质量: 395.3756096
• 单一同位素质量: 395.14567618
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O3/c1-18(9-12-3-4-14-15(7-12)28-11-27-14)5-2-6-25(10-18)17(26)13-8-16(24-23-13)19(20,21)22/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,23,24)
• InChIKey: ZGXRHNKSGUVBMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 8.339078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5534546
• LogD (pH = 7.4): 3.5079901
• Log P: 3.554068
• 摩尔折射率: 95.571 cm^3
• 极化性: 35.41093 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -5.84
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4