4-[1-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperidin-4-yl]thiomorpholine

• ChemBase编号: 599864
• 分子式: C20H24F3N5OS
• 平均质量: 439.4976696
• 单一同位素质量: 439.16536607
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H24F3N5OS/c21-20(22,23)17-4-2-1-3-15(17)13-28-14-18(24-25-28)19(29)27-7-5-16(6-8-27)26-9-11-30-12-10-26/h1-4,14,16H,5-13H2
• InChIKey: WDTXDAJEVKRZIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperidin-4-yl]thiomorpholine
• IUPAC传统名: 4-[1-(1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carbonyl)piperidin-4-yl]thiomorpholine
• 别名: 4-[1-({1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}carbonyl)-4-piperidinyl]thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1647844
• LogD (pH = 7.4): 1.5896902
• Log P: 2.6943593
• 摩尔折射率: 123.2157 cm^3
• 极化性: 41.265083 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -4.0
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4